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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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/H204-bd56467e/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/H204-bd56467e/inputs/seq.fa: 2 curr_seq: _GCAUGCCUUAUAGUCCUAGCU_ curr_seq: _AGCUAGGACUAUAAGGCAUGC_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: GCAUGCCUUAUAGUCCUAGCU chainId: B, chainSeq: AGCUAGGACUAUAAGGCAUGC 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: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -102.075342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.075342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.075342 (E_RNA) where: Base-Base interactions energy: -2.631 where: short stacking energy: -2.631 Base-Backbone interact. energy: -0.000 local terms energy: -164.270538 where: bonds (distance) C4'-P energy: -40.806 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -35.275 tors. eta vs tors. theta energy: -17.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.827 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -229.122138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.122138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.122138 (E_RNA) where: Base-Base interactions energy: -106.748 where: short stacking energy: -103.753 Base-Backbone interact. energy: -0.050 local terms energy: -122.344988 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -232.939192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.939192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.939192 (E_RNA) where: Base-Base interactions energy: -118.162 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.149 local terms energy: -114.628142 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -203.729496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.729496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.729496 (E_RNA) where: Base-Base interactions energy: -87.734 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.259 local terms energy: -116.296682 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -21.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -204.747405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.747405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.747405 (E_RNA) where: Base-Base interactions energy: -97.399 where: short stacking energy: -82.883 Base-Backbone interact. energy: -0.339 local terms energy: -107.311605 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -16.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -185.376031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.376031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.376031 (E_RNA) where: Base-Base interactions energy: -79.114 where: short stacking energy: -73.694 Base-Backbone interact. energy: -0.259 local terms energy: -108.871246 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -17.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.868 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -158.811370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.811370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.811370 (E_RNA) where: Base-Base interactions energy: -65.143 where: short stacking energy: -65.143 Base-Backbone interact. energy: -0.582 local terms energy: -94.018751 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -9.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -159.134371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.134371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.134371 (E_RNA) where: Base-Base interactions energy: -68.763 where: short stacking energy: -63.205 Base-Backbone interact. energy: -0.083 local terms energy: -91.047253 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -148.852010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.852010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.852010 (E_RNA) where: Base-Base interactions energy: -60.186 where: short stacking energy: -55.104 Base-Backbone interact. energy: -0.128 local terms energy: -88.894723 where: bonds (distance) C4'-P energy: -25.221 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -8.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -141.486912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.486912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.486912 (E_RNA) where: Base-Base interactions energy: -51.509 where: short stacking energy: -51.261 Base-Backbone interact. energy: -0.017 local terms energy: -94.775891 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -11.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -150.899915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.899915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.899915 (E_RNA) where: Base-Base interactions energy: -66.399 where: short stacking energy: -57.294 Base-Backbone interact. energy: -0.568 local terms energy: -83.932847 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: 1.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -243.500645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.500645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.500645 (E_RNA) where: Base-Base interactions energy: -123.262 where: short stacking energy: -96.955 Base-Backbone interact. energy: -1.637 local terms energy: -118.601395 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -254.714717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.714717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.714717 (E_RNA) where: Base-Base interactions energy: -119.159 where: short stacking energy: -111.690 Base-Backbone interact. energy: -0.047 local terms energy: -135.509116 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -28.604 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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -220.573080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.573080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.573080 (E_RNA) where: Base-Base interactions energy: -99.904 where: short stacking energy: -99.904 Base-Backbone interact. energy: -0.003 local terms energy: -121.845258 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -30.172 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -24.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.179 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -241.567377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.567377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.567377 (E_RNA) where: Base-Base interactions energy: -129.848 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.146 local terms energy: -111.573624 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -29.280 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -187.187077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.187077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.187077 (E_RNA) where: Base-Base interactions energy: -93.842 where: short stacking energy: -70.907 Base-Backbone interact. energy: -0.510 local terms energy: -92.835160 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -8.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -174.199828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.199828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.199828 (E_RNA) where: Base-Base interactions energy: -73.925 where: short stacking energy: -64.026 Base-Backbone interact. energy: -0.288 local terms energy: -99.986515 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -6.933 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: 3 Temperature: 1.200000 Total energy: -206.176287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.176287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.176287 (E_RNA) where: Base-Base interactions energy: -107.180 where: short stacking energy: -68.844 Base-Backbone interact. energy: 2.007 local terms energy: -101.002946 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -16.977 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -145.039038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.039038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.039038 (E_RNA) where: Base-Base interactions energy: -48.494 where: short stacking energy: -42.090 Base-Backbone interact. energy: 0.553 local terms energy: -97.098004 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -4.912 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: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -149.013214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.013214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.013214 (E_RNA) where: Base-Base interactions energy: -58.532 where: short stacking energy: -57.904 Base-Backbone interact. energy: -0.224 local terms energy: -90.257861 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -15.240 tors. eta vs tors. theta energy: -2.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -128.579161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.579161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.579161 (E_RNA) where: Base-Base interactions energy: -46.419 where: short stacking energy: -33.774 Base-Backbone interact. energy: -0.668 local terms energy: -81.491812 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -250.787565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.787565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.787565 (E_RNA) where: Base-Base interactions energy: -118.266 where: short stacking energy: -112.763 Base-Backbone interact. energy: 1.847 local terms energy: -134.368644 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -25.536 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -241.917692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.917692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.917692 (E_RNA) where: Base-Base interactions energy: -111.405 where: short stacking energy: -90.826 Base-Backbone interact. energy: -0.124 local terms energy: -130.388094 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -15.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -246.032733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.032733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.032733 (E_RNA) where: Base-Base interactions energy: -133.289 where: short stacking energy: -87.384 Base-Backbone interact. energy: -1.011 local terms energy: -111.732682 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -17.299 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: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -199.778852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.778852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.778852 (E_RNA) where: Base-Base interactions energy: -90.321 where: short stacking energy: -60.694 Base-Backbone interact. energy: -1.039 local terms energy: -108.418311 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -32.768 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -5.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -174.895553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.895553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.895553 (E_RNA) where: Base-Base interactions energy: -70.577 where: short stacking energy: -61.803 Base-Backbone interact. energy: -0.268 local terms energy: -104.050361 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -7.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -215.562895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.562895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.562895 (E_RNA) where: Base-Base interactions energy: -109.383 where: short stacking energy: -68.609 Base-Backbone interact. energy: -0.387 local terms energy: -105.792435 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -12.571 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: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -200.397048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.397048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.397048 (E_RNA) where: Base-Base interactions energy: -98.638 where: short stacking energy: -64.103 Base-Backbone interact. energy: -0.192 local terms energy: -101.567710 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -13.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -158.223152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.223152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.223152 (E_RNA) where: Base-Base interactions energy: -56.837 where: short stacking energy: -55.064 Base-Backbone interact. energy: -0.136 local terms energy: -102.183731 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -216.047371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.047371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.047371 (E_RNA) where: Base-Base interactions energy: -122.542 where: short stacking energy: -60.495 Base-Backbone interact. energy: 0.704 local terms energy: -94.421182 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -8.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -133.993992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.993992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.993992 (E_RNA) where: Base-Base interactions energy: -54.127 where: short stacking energy: -50.862 Base-Backbone interact. energy: 0.879 local terms energy: -80.746106 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -293.926649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.926649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.926649 (E_RNA) where: Base-Base interactions energy: -161.574 where: short stacking energy: -113.494 Base-Backbone interact. energy: -1.042 local terms energy: -131.311188 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -29.146 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: 5 Temperature: 0.950000 Total energy: -246.330668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.330668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.330668 (E_RNA) where: Base-Base interactions energy: -122.476 where: short stacking energy: -86.597 Base-Backbone interact. energy: -0.335 local terms energy: -123.518932 where: bonds (distance) C4'-P energy: -32.228 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -239.252394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.252394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.252394 (E_RNA) where: Base-Base interactions energy: -125.252 where: short stacking energy: -83.816 Base-Backbone interact. energy: -0.472 local terms energy: -113.528310 where: bonds (distance) C4'-P energy: -28.632 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -29.336 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -14.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -185.391981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.391981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.391981 (E_RNA) where: Base-Base interactions energy: -83.144 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.718 local terms energy: -101.530311 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -9.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -184.373994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.373994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.373994 (E_RNA) where: Base-Base interactions energy: -86.201 where: short stacking energy: -56.765 Base-Backbone interact. energy: -0.621 local terms energy: -97.552180 where: bonds (distance) C4'-P energy: -29.386 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -3.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -236.665980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.665980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.665980 (E_RNA) where: Base-Base interactions energy: -118.694 where: short stacking energy: -78.877 Base-Backbone interact. energy: -0.508 local terms energy: -117.463969 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -21.419 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -22.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -206.885013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.885013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.885013 (E_RNA) where: Base-Base interactions energy: -96.134 where: short stacking energy: -67.410 Base-Backbone interact. energy: 0.229 local terms energy: -110.980523 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -14.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -220.490380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.490380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.490380 (E_RNA) where: Base-Base interactions energy: -123.397 where: short stacking energy: -80.336 Base-Backbone interact. energy: -0.187 local terms energy: -96.907125 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -145.829388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.829388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.829388 (E_RNA) where: Base-Base interactions energy: -57.051 where: short stacking energy: -42.281 Base-Backbone interact. energy: -1.205 local terms energy: -87.573414 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -1.709 tors. eta vs tors. theta energy: -10.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -136.886794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.886794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.886794 (E_RNA) where: Base-Base interactions energy: -55.046 where: short stacking energy: -46.197 Base-Backbone interact. energy: -0.654 local terms energy: -81.590926 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -8.621 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: 0.405 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -296.235672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.235672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.235672 (E_RNA) where: Base-Base interactions energy: -167.642 where: short stacking energy: -112.704 Base-Backbone interact. energy: -1.486 local terms energy: -127.107813 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -34.633 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -226.771873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.771873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.771873 (E_RNA) where: Base-Base interactions energy: -106.381 where: short stacking energy: -81.715 Base-Backbone interact. energy: -0.144 local terms energy: -120.246068 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -17.410 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: 4 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -264.121880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.121880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.121880 (E_RNA) where: Base-Base interactions energy: -148.303 where: short stacking energy: -91.168 Base-Backbone interact. energy: -0.365 local terms energy: -115.453780 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -19.230 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: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -191.231900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.231900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.231900 (E_RNA) where: Base-Base interactions energy: -94.527 where: short stacking energy: -74.419 Base-Backbone interact. energy: -0.395 local terms energy: -96.309870 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -6.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -252.438432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.438432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.438432 (E_RNA) where: Base-Base interactions energy: -140.014 where: short stacking energy: -79.752 Base-Backbone interact. energy: 0.751 local terms energy: -113.175405 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -27.442 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -16.849 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: 6 Temperature: 1.150000 Total energy: -188.471523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.471523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.471523 (E_RNA) where: Base-Base interactions energy: -95.332 where: short stacking energy: -62.349 Base-Backbone interact. energy: -0.387 local terms energy: -92.753304 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -19.596 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -234.457733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.457733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.457733 (E_RNA) where: Base-Base interactions energy: -127.086 where: short stacking energy: -82.637 Base-Backbone interact. energy: -0.279 local terms energy: -107.092799 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -15.765 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: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -191.266239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.266239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.266239 (E_RNA) where: Base-Base interactions energy: -115.053 where: short stacking energy: -44.493 Base-Backbone interact. energy: -0.688 local terms energy: -75.524477 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -19.559 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -150.205439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.205439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.205439 (E_RNA) where: Base-Base interactions energy: -54.620 where: short stacking energy: -48.797 Base-Backbone interact. energy: -0.226 local terms energy: -95.360177 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -9.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -130.927488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.927488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.927488 (E_RNA) where: Base-Base interactions energy: -54.839 where: short stacking energy: -27.015 Base-Backbone interact. energy: 0.077 local terms energy: -76.166034 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: 1.423 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: 1, replica: 3 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -294.916313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.916313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.916313 (E_RNA) where: Base-Base interactions energy: -170.255 where: short stacking energy: -113.631 Base-Backbone interact. energy: -0.689 local terms energy: -123.972789 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -257.800099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.800099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.800099 (E_RNA) where: Base-Base interactions energy: -119.865 where: short stacking energy: -86.105 Base-Backbone interact. energy: -0.662 local terms energy: -137.272863 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -33.162 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -283.427714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.427714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.427714 (E_RNA) where: Base-Base interactions energy: -163.042 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.379 local terms energy: -120.006531 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -30.179 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -16.623 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -288.323844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.323844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.323844 (E_RNA) where: Base-Base interactions energy: -174.971 where: short stacking energy: -86.122 Base-Backbone interact. energy: -1.409 local terms energy: -111.943338 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -16.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -220.998680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.998680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.998680 (E_RNA) where: Base-Base interactions energy: -114.289 where: short stacking energy: -76.501 Base-Backbone interact. energy: -0.819 local terms energy: -105.890921 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -14.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -243.627034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.627034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.627034 (E_RNA) where: Base-Base interactions energy: -136.186 where: short stacking energy: -74.138 Base-Backbone interact. energy: -0.210 local terms energy: -107.363890 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -11.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -161.941075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.941075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.941075 (E_RNA) where: Base-Base interactions energy: -61.378 where: short stacking energy: -54.480 Base-Backbone interact. energy: -0.267 local terms energy: -100.295863 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -4.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -139.408981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.408981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.408981 (E_RNA) where: Base-Base interactions energy: -55.419 where: short stacking energy: -33.739 Base-Backbone interact. energy: 0.296 local terms energy: -84.286104 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -0.981 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: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -151.370665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.370665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.370665 (E_RNA) where: Base-Base interactions energy: -73.339 where: short stacking energy: -34.329 Base-Backbone interact. energy: 0.239 local terms energy: -78.270818 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: 0.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -123.796898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.796898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.796898 (E_RNA) where: Base-Base interactions energy: -43.359 where: short stacking energy: -40.237 Base-Backbone interact. energy: -0.760 local terms energy: -81.815312 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.138 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -352.831238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.831238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.831238 (E_RNA) where: Base-Base interactions energy: -233.660 where: short stacking energy: -106.813 Base-Backbone interact. energy: -1.534 local terms energy: -118.029273 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -19.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -295.994623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.994623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.994623 (E_RNA) where: Base-Base interactions energy: -168.953 where: short stacking energy: -103.548 Base-Backbone interact. energy: -0.264 local terms energy: -126.777008 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -333.626443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.626443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.626443 (E_RNA) where: Base-Base interactions energy: -204.591 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.103 local terms energy: -128.932096 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -27.320 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: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -272.392318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.392318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.392318 (E_RNA) where: Base-Base interactions energy: -151.546 where: short stacking energy: -81.552 Base-Backbone interact. energy: -0.242 local terms energy: -120.604023 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -229.347691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.347691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.347691 (E_RNA) where: Base-Base interactions energy: -124.953 where: short stacking energy: -78.813 Base-Backbone interact. energy: -0.416 local terms energy: -103.978172 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -12.866 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: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -262.803494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.803494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.803494 (E_RNA) where: Base-Base interactions energy: -141.082 where: short stacking energy: -83.230 Base-Backbone interact. energy: -0.182 local terms energy: -121.539930 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -160.480727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.480727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.480727 (E_RNA) where: Base-Base interactions energy: -65.409 where: short stacking energy: -54.260 Base-Backbone interact. energy: -0.714 local terms energy: -97.341147 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -27.648 flat angles P-C4'-P energy: -11.622 tors. eta vs tors. theta energy: -7.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -159.043385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.043385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.043385 (E_RNA) where: Base-Base interactions energy: -75.339 where: short stacking energy: -42.056 Base-Backbone interact. energy: 0.488 local terms energy: -84.191964 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -2.809 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -169.187739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.187739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.187739 (E_RNA) where: Base-Base interactions energy: -78.493 where: short stacking energy: -54.097 Base-Backbone interact. energy: -0.389 local terms energy: -90.305780 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -4.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -132.073819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.073819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.073819 (E_RNA) where: Base-Base interactions energy: -44.525 where: short stacking energy: -36.277 Base-Backbone interact. energy: -0.078 local terms energy: -87.470759 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -33.568 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -10.213 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -372.527285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.527285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.527285 (E_RNA) where: Base-Base interactions energy: -241.210 where: short stacking energy: -105.369 Base-Backbone interact. energy: -1.150 local terms energy: -130.167061 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -21.840 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: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -371.253952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.253952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.253952 (E_RNA) where: Base-Base interactions energy: -235.739 where: short stacking energy: -125.054 Base-Backbone interact. energy: 0.077 local terms energy: -135.592000 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -281.781144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.781144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.781144 (E_RNA) where: Base-Base interactions energy: -164.627 where: short stacking energy: -97.575 Base-Backbone interact. energy: -0.180 local terms energy: -120.279351 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.305 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -288.761702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.761702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.761702 (E_RNA) where: Base-Base interactions energy: -168.718 where: short stacking energy: -87.270 Base-Backbone interact. energy: 2.770 local terms energy: -122.813472 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -222.868479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.868479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.868479 (E_RNA) where: Base-Base interactions energy: -109.288 where: short stacking energy: -82.560 Base-Backbone interact. energy: -0.332 local terms energy: -113.248081 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -18.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -231.234900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.234900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.234900 (E_RNA) where: Base-Base interactions energy: -136.773 where: short stacking energy: -82.684 Base-Backbone interact. energy: -1.131 local terms energy: -93.330747 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -11.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -183.668187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.668187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.668187 (E_RNA) where: Base-Base interactions energy: -87.174 where: short stacking energy: -45.842 Base-Backbone interact. energy: -0.217 local terms energy: -96.277045 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -5.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -146.512096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.512096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.512096 (E_RNA) where: Base-Base interactions energy: -68.152 where: short stacking energy: -57.627 Base-Backbone interact. energy: -0.795 local terms energy: -77.564892 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -142.731756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.731756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.731756 (E_RNA) where: Base-Base interactions energy: -61.489 where: short stacking energy: -40.949 Base-Backbone interact. energy: -0.523 local terms energy: -80.719068 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -31.497 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -0.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -141.726708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.726708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.726708 (E_RNA) where: Base-Base interactions energy: -56.940 where: short stacking energy: -33.114 Base-Backbone interact. energy: -0.122 local terms energy: -84.664037 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: 4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -369.855390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.855390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.855390 (E_RNA) where: Base-Base interactions energy: -240.767 where: short stacking energy: -101.395 Base-Backbone interact. energy: -1.422 local terms energy: -127.665628 where: bonds (distance) C4'-P energy: -29.137 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -18.214 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: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -371.948785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.948785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.948785 (E_RNA) where: Base-Base interactions energy: -230.833 where: short stacking energy: -109.887 Base-Backbone interact. energy: -0.287 local terms energy: -140.920410 where: bonds (distance) C4'-P energy: -25.013 bonds (distance) P-C4' energy: -32.745 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -303.246444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.246444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.246444 (E_RNA) where: Base-Base interactions energy: -174.279 where: short stacking energy: -94.626 Base-Backbone interact. energy: 1.920 local terms energy: -130.887758 where: bonds (distance) C4'-P energy: -31.826 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -307.944724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.944724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.944724 (E_RNA) where: Base-Base interactions energy: -198.734 where: short stacking energy: -82.107 Base-Backbone interact. energy: -0.360 local terms energy: -108.849865 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -12.721 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -252.275794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.275794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.275794 (E_RNA) where: Base-Base interactions energy: -137.606 where: short stacking energy: -65.362 Base-Backbone interact. energy: -0.964 local terms energy: -113.706305 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -7.562 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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -242.070007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.070007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.070007 (E_RNA) where: Base-Base interactions energy: -131.477 where: short stacking energy: -73.392 Base-Backbone interact. energy: -0.291 local terms energy: -110.302181 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -170.478937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.478937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.478937 (E_RNA) where: Base-Base interactions energy: -74.153 where: short stacking energy: -50.017 Base-Backbone interact. energy: -2.449 local terms energy: -93.876507 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -164.022769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.022769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.022769 (E_RNA) where: Base-Base interactions energy: -81.772 where: short stacking energy: -55.096 Base-Backbone interact. energy: -0.878 local terms energy: -81.373469 where: bonds (distance) C4'-P energy: -31.754 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -147.108329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.108329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.108329 (E_RNA) where: Base-Base interactions energy: -64.990 where: short stacking energy: -40.610 Base-Backbone interact. energy: -0.243 local terms energy: -81.875217 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -138.330517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.330517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.330517 (E_RNA) where: Base-Base interactions energy: -52.258 where: short stacking energy: -26.002 Base-Backbone interact. energy: -0.462 local terms energy: -85.611045 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -32.094 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -12.337 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: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -360.226342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.226342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.226342 (E_RNA) where: Base-Base interactions energy: -231.386 where: short stacking energy: -89.984 Base-Backbone interact. energy: 0.889 local terms energy: -129.728640 where: bonds (distance) C4'-P energy: -32.913 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -15.900 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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -381.914318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.914318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.914318 (E_RNA) where: Base-Base interactions energy: -246.173 where: short stacking energy: -121.392 Base-Backbone interact. energy: -0.379 local terms energy: -135.361749 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -30.858 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: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -321.885747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.885747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.885747 (E_RNA) where: Base-Base interactions energy: -193.255 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.241 local terms energy: -128.389699 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -26.764 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -26.184 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: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -336.506087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.506087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.506087 (E_RNA) where: Base-Base interactions energy: -211.960 where: short stacking energy: -88.521 Base-Backbone interact. energy: 0.427 local terms energy: -126.170946 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -34.042 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -22.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.197 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -240.492816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.492816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.492816 (E_RNA) where: Base-Base interactions energy: -150.421 where: short stacking energy: -66.055 Base-Backbone interact. energy: -0.365 local terms energy: -89.706571 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -14.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -260.538558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.538558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.538558 (E_RNA) where: Base-Base interactions energy: -150.599 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.354 local terms energy: -109.585201 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -162.165282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.165282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.165282 (E_RNA) where: Base-Base interactions energy: -72.051 where: short stacking energy: -55.142 Base-Backbone interact. energy: -0.557 local terms energy: -89.556659 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -3.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -149.343558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.343558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.343558 (E_RNA) where: Base-Base interactions energy: -68.969 where: short stacking energy: -60.965 Base-Backbone interact. energy: 1.083 local terms energy: -81.457539 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -25.805 flat angles C4'-P-C4' energy: -9.597 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -7.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -146.810206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.810206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.810206 (E_RNA) where: Base-Base interactions energy: -51.462 where: short stacking energy: -48.846 Base-Backbone interact. energy: -1.139 local terms energy: -94.209456 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -9.265 flat angles P-C4'-P energy: -15.794 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: 10, replica: 6 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -120.965039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.965039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.965039 (E_RNA) where: Base-Base interactions energy: -47.632 where: short stacking energy: -36.552 Base-Backbone interact. energy: -0.398 local terms energy: -72.934945 where: bonds (distance) C4'-P energy: -30.442 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -8.872 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: 3.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -396.043097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.043097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.043097 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -118.140 Base-Backbone interact. energy: -1.474 local terms energy: -135.389831 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -19.714 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -369.169837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.169837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.169837 (E_RNA) where: Base-Base interactions energy: -241.750 where: short stacking energy: -105.815 Base-Backbone interact. energy: -3.239 local terms energy: -124.181457 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -22.585 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: 4 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -366.447373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.447373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.447373 (E_RNA) where: Base-Base interactions energy: -233.962 where: short stacking energy: -97.763 Base-Backbone interact. energy: -0.810 local terms energy: -131.674772 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -22.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -346.815133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.815133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.815133 (E_RNA) where: Base-Base interactions energy: -219.274 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.050 local terms energy: -127.491261 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -25.173 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: 12 Temperature: 1.100000 Total energy: -278.593769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.593769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.593769 (E_RNA) where: Base-Base interactions energy: -158.594 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.294 local terms energy: -119.705806 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -29.129 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -243.233772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.233772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.233772 (E_RNA) where: Base-Base interactions energy: -144.851 where: short stacking energy: -90.339 Base-Backbone interact. energy: -0.029 local terms energy: -98.713996 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -12.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -227.488016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.488016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.488016 (E_RNA) where: Base-Base interactions energy: -124.677 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.302 local terms energy: -103.028605 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -209.417683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.417683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.417683 (E_RNA) where: Base-Base interactions energy: -103.212 where: short stacking energy: -65.428 Base-Backbone interact. energy: -0.423 local terms energy: -105.782597 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -196.909143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.909143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.909143 (E_RNA) where: Base-Base interactions energy: -86.848 where: short stacking energy: -64.092 Base-Backbone interact. energy: -0.675 local terms energy: -110.903880 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -11.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.518 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -131.709159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.709159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.709159 (E_RNA) where: Base-Base interactions energy: -55.660 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.481 local terms energy: -75.791818 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -11.088 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -2.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -404.963931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.963931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.963931 (E_RNA) where: Base-Base interactions energy: -263.623 where: short stacking energy: -124.825 Base-Backbone interact. energy: -0.154 local terms energy: -141.186565 where: bonds (distance) C4'-P energy: -29.788 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -372.089091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.089091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.089091 (E_RNA) where: Base-Base interactions energy: -249.912 where: short stacking energy: -102.576 Base-Backbone interact. energy: -1.481 local terms energy: -120.695588 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -22.480 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -367.067327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.067327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.067327 (E_RNA) where: Base-Base interactions energy: -246.831 where: short stacking energy: -101.310 Base-Backbone interact. energy: 2.019 local terms energy: -122.255479 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -22.524 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -327.246289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.246289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.246289 (E_RNA) where: Base-Base interactions energy: -199.848 where: short stacking energy: -109.753 Base-Backbone interact. energy: 0.511 local terms energy: -127.909514 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -23.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -281.358725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.358725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.358725 (E_RNA) where: Base-Base interactions energy: -173.183 where: short stacking energy: -86.373 Base-Backbone interact. energy: -0.500 local terms energy: -107.675409 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -28.390 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -233.470174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.470174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.470174 (E_RNA) where: Base-Base interactions energy: -133.086 where: short stacking energy: -68.345 Base-Backbone interact. energy: -0.451 local terms energy: -99.933161 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -8.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -240.462660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.462660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.462660 (E_RNA) where: Base-Base interactions energy: -137.520 where: short stacking energy: -82.832 Base-Backbone interact. energy: -0.604 local terms energy: -102.338771 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -223.922027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.922027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.922027 (E_RNA) where: Base-Base interactions energy: -120.191 where: short stacking energy: -42.960 Base-Backbone interact. energy: -1.028 local terms energy: -103.386210 where: bonds (distance) C4'-P energy: -22.423 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -5.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -175.099308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.099308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.099308 (E_RNA) where: Base-Base interactions energy: -92.775 where: short stacking energy: -56.779 Base-Backbone interact. energy: 1.674 local terms energy: -84.573178 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: 0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -131.435372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.435372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.435372 (E_RNA) where: Base-Base interactions energy: -49.316 where: short stacking energy: -34.842 Base-Backbone interact. energy: 0.900 local terms energy: -83.019573 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -4.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -418.174358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.174358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.174358 (E_RNA) where: Base-Base interactions energy: -268.234 where: short stacking energy: -128.491 Base-Backbone interact. energy: -1.181 local terms energy: -148.759786 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -37.194 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -385.375981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.375981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.375981 (E_RNA) where: Base-Base interactions energy: -256.064 where: short stacking energy: -121.898 Base-Backbone interact. energy: -1.194 local terms energy: -128.117704 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -30.897 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: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -380.587078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.587078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.587078 (E_RNA) where: Base-Base interactions energy: -270.441 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.939 local terms energy: -109.207003 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -12.202 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: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -366.144809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.144809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.144809 (E_RNA) where: Base-Base interactions energy: -231.755 where: short stacking energy: -113.541 Base-Backbone interact. energy: 2.082 local terms energy: -136.471180 where: bonds (distance) C4'-P energy: -18.949 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -33.383 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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -290.881870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.881870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.881870 (E_RNA) where: Base-Base interactions energy: -171.478 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.554 local terms energy: -118.849891 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -19.562 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -213.689334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.689334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.689334 (E_RNA) where: Base-Base interactions energy: -110.152 where: short stacking energy: -67.457 Base-Backbone interact. energy: 2.921 local terms energy: -106.458191 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -30.889 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -17.323 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: 2 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -236.409424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.409424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.409424 (E_RNA) where: Base-Base interactions energy: -130.383 where: short stacking energy: -68.554 Base-Backbone interact. energy: 1.465 local terms energy: -107.491686 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -13.248 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: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -223.739207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.739207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.739207 (E_RNA) where: Base-Base interactions energy: -116.805 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.150 local terms energy: -107.706431 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -10.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -164.950379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.950379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.950379 (E_RNA) where: Base-Base interactions energy: -77.447 where: short stacking energy: -37.312 Base-Backbone interact. energy: 1.180 local terms energy: -88.768530 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: 2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -144.458352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.458352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.458352 (E_RNA) where: Base-Base interactions energy: -49.484 where: short stacking energy: -37.931 Base-Backbone interact. energy: -0.623 local terms energy: -94.351061 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -419.930200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.930200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.930200 (E_RNA) where: Base-Base interactions energy: -277.211 where: short stacking energy: -131.212 Base-Backbone interact. energy: -1.802 local terms energy: -140.917395 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.787 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -402.051105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.051105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.051105 (E_RNA) where: Base-Base interactions energy: -277.040 where: short stacking energy: -133.122 Base-Backbone interact. energy: 0.264 local terms energy: -125.275779 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -29.747 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -385.334498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.334498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.334498 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -104.922 Base-Backbone interact. energy: 0.877 local terms energy: -123.157266 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -24.657 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -22.626 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: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -344.778080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.778080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.778080 (E_RNA) where: Base-Base interactions energy: -221.072 where: short stacking energy: -106.001 Base-Backbone interact. energy: -0.165 local terms energy: -123.541753 where: bonds (distance) C4'-P energy: -28.118 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.926 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: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -287.238042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.238042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.238042 (E_RNA) where: Base-Base interactions energy: -169.155 where: short stacking energy: -79.859 Base-Backbone interact. energy: -0.376 local terms energy: -118.061730 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -217.150325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.150325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.150325 (E_RNA) where: Base-Base interactions energy: -126.216 where: short stacking energy: -50.892 Base-Backbone interact. energy: -0.526 local terms energy: -91.262000 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -4.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -241.246712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.246712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.246712 (E_RNA) where: Base-Base interactions energy: -134.798 where: short stacking energy: -58.678 Base-Backbone interact. energy: -0.405 local terms energy: -106.044503 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -9.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -156.259904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.259904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.259904 (E_RNA) where: Base-Base interactions energy: -70.977 where: short stacking energy: -58.951 Base-Backbone interact. energy: -0.820 local terms energy: -85.655955 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -1.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -160.635767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.635767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.635767 (E_RNA) where: Base-Base interactions energy: -70.911 where: short stacking energy: -42.969 Base-Backbone interact. energy: -0.229 local terms energy: -90.155156 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -3.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -132.757466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.757466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.757466 (E_RNA) where: Base-Base interactions energy: -46.526 where: short stacking energy: -35.329 Base-Backbone interact. energy: -0.487 local terms energy: -85.744433 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -2.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -426.349312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.349312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.349312 (E_RNA) where: Base-Base interactions energy: -282.627 where: short stacking energy: -129.112 Base-Backbone interact. energy: -2.671 local terms energy: -141.050970 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -391.318264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.318264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.318264 (E_RNA) where: Base-Base interactions energy: -252.490 where: short stacking energy: -124.586 Base-Backbone interact. energy: -1.061 local terms energy: -137.767360 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -35.768 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: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -389.974433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.974433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.974433 (E_RNA) where: Base-Base interactions energy: -265.253 where: short stacking energy: -101.946 Base-Backbone interact. energy: -1.298 local terms energy: -123.423906 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -18.627 tors. eta vs tors. theta energy: -24.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -338.972606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.972606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.972606 (E_RNA) where: Base-Base interactions energy: -213.997 where: short stacking energy: -110.057 Base-Backbone interact. energy: -0.129 local terms energy: -124.846264 where: bonds (distance) C4'-P energy: -31.024 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -23.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -257.209145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.209145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.209145 (E_RNA) where: Base-Base interactions energy: -128.019 where: short stacking energy: -69.384 Base-Backbone interact. energy: 0.040 local terms energy: -129.229993 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -306.190846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.190846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.190846 (E_RNA) where: Base-Base interactions energy: -200.095 where: short stacking energy: -78.222 Base-Backbone interact. energy: -0.319 local terms energy: -106.158256 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -12.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -232.141251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.141251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.141251 (E_RNA) where: Base-Base interactions energy: -125.057 where: short stacking energy: -68.003 Base-Backbone interact. energy: -1.384 local terms energy: -105.699526 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -172.751317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.751317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.751317 (E_RNA) where: Base-Base interactions energy: -83.064 where: short stacking energy: -56.101 Base-Backbone interact. energy: -0.257 local terms energy: -89.430608 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -0.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -161.688355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.688355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.688355 (E_RNA) where: Base-Base interactions energy: -82.685 where: short stacking energy: -43.003 Base-Backbone interact. energy: -0.038 local terms energy: -78.965643 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -17.636 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -135.330037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.330037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.330037 (E_RNA) where: Base-Base interactions energy: -35.555 where: short stacking energy: -33.486 Base-Backbone interact. energy: -0.556 local terms energy: -99.219256 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: 2.541 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -420.521268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.521268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.521268 (E_RNA) where: Base-Base interactions energy: -277.560 where: short stacking energy: -123.557 Base-Backbone interact. energy: -0.326 local terms energy: -142.635437 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -29.522 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -32.840 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -423.843992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.843992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.843992 (E_RNA) where: Base-Base interactions energy: -288.011 where: short stacking energy: -117.007 Base-Backbone interact. energy: -0.796 local terms energy: -135.037365 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -401.391283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.391283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.391283 (E_RNA) where: Base-Base interactions energy: -266.612 where: short stacking energy: -102.232 Base-Backbone interact. energy: -2.446 local terms energy: -132.333629 where: bonds (distance) C4'-P energy: -31.928 bonds (distance) P-C4' energy: -33.120 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -26.433 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -372.611184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.611184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.611184 (E_RNA) where: Base-Base interactions energy: -237.868 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.153 local terms energy: -134.590675 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -306.426202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.426202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.426202 (E_RNA) where: Base-Base interactions energy: -174.265 where: short stacking energy: -99.402 Base-Backbone interact. energy: -0.487 local terms energy: -131.673811 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -26.965 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: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -295.810553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.810553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.810553 (E_RNA) where: Base-Base interactions energy: -181.294 where: short stacking energy: -92.891 Base-Backbone interact. energy: -0.588 local terms energy: -114.322582 where: bonds (distance) C4'-P energy: -26.183 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -17.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -250.357589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.357589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.357589 (E_RNA) where: Base-Base interactions energy: -145.142 where: short stacking energy: -77.004 Base-Backbone interact. energy: -1.887 local terms energy: -103.328374 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -13.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -157.771856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.771856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.771856 (E_RNA) where: Base-Base interactions energy: -78.295 where: short stacking energy: -52.544 Base-Backbone interact. energy: 0.880 local terms energy: -80.356574 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -4.424 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -149.373001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.373001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.373001 (E_RNA) where: Base-Base interactions energy: -66.776 where: short stacking energy: -54.888 Base-Backbone interact. energy: -0.342 local terms energy: -84.696780 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -124.159939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.159939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.159939 (E_RNA) where: Base-Base interactions energy: -48.784 where: short stacking energy: -40.719 Base-Backbone interact. energy: -0.248 local terms energy: -75.127516 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -14.006 tors. eta vs tors. theta energy: 3.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -440.142275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.142275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.142275 (E_RNA) where: Base-Base interactions energy: -304.222 where: short stacking energy: -122.991 Base-Backbone interact. energy: -1.062 local terms energy: -134.858893 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -30.764 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -416.940915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.940915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.940915 (E_RNA) where: Base-Base interactions energy: -288.427 where: short stacking energy: -124.747 Base-Backbone interact. energy: -0.945 local terms energy: -127.568509 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -36.363 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: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -377.092166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.092166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.092166 (E_RNA) where: Base-Base interactions energy: -235.063 where: short stacking energy: -121.399 Base-Backbone interact. energy: -0.255 local terms energy: -141.774875 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -370.316677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.316677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.316677 (E_RNA) where: Base-Base interactions energy: -253.178 where: short stacking energy: -85.654 Base-Backbone interact. energy: -1.706 local terms energy: -115.432463 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -27.363 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -330.395568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.395568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.395568 (E_RNA) where: Base-Base interactions energy: -201.863 where: short stacking energy: -92.582 Base-Backbone interact. energy: -0.476 local terms energy: -129.793660 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -244.760066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.760066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.760066 (E_RNA) where: Base-Base interactions energy: -136.642 where: short stacking energy: -72.098 Base-Backbone interact. energy: -1.846 local terms energy: -106.272261 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -15.837 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: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -208.331406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.331406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.331406 (E_RNA) where: Base-Base interactions energy: -105.972 where: short stacking energy: -61.296 Base-Backbone interact. energy: -0.336 local terms energy: -102.214197 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -9.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -147.468568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.468568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.468568 (E_RNA) where: Base-Base interactions energy: -57.475 where: short stacking energy: -45.101 Base-Backbone interact. energy: 2.122 local terms energy: -92.116053 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -7.121 tors. eta vs tors. theta energy: -2.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -142.728716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.728716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.728716 (E_RNA) where: Base-Base interactions energy: -50.651 where: short stacking energy: -48.655 Base-Backbone interact. energy: 1.846 local terms energy: -94.564581 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -9.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -125.781246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.781246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.781246 (E_RNA) where: Base-Base interactions energy: -44.454 where: short stacking energy: -41.371 Base-Backbone interact. energy: 1.962 local terms energy: -83.288758 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -20.097 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -446.203467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.203467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.203467 (E_RNA) where: Base-Base interactions energy: -303.623 where: short stacking energy: -136.029 Base-Backbone interact. energy: -1.065 local terms energy: -141.515152 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -407.469830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.469830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.469830 (E_RNA) where: Base-Base interactions energy: -271.439 where: short stacking energy: -117.513 Base-Backbone interact. energy: -0.657 local terms energy: -135.373567 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -29.806 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: 1 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -379.861794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.861794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.861794 (E_RNA) where: Base-Base interactions energy: -238.472 where: short stacking energy: -129.955 Base-Backbone interact. energy: -1.164 local terms energy: -140.225871 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -340.190372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.190372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.190372 (E_RNA) where: Base-Base interactions energy: -224.318 where: short stacking energy: -112.234 Base-Backbone interact. energy: -0.411 local terms energy: -115.461298 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -22.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -314.570468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.570468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.570468 (E_RNA) where: Base-Base interactions energy: -208.758 where: short stacking energy: -86.217 Base-Backbone interact. energy: -0.501 local terms energy: -105.310934 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -262.576455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.576455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.576455 (E_RNA) where: Base-Base interactions energy: -140.052 where: short stacking energy: -84.249 Base-Backbone interact. energy: -0.345 local terms energy: -122.179605 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -16.404 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -210.660161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.660161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.660161 (E_RNA) where: Base-Base interactions energy: -104.065 where: short stacking energy: -66.324 Base-Backbone interact. energy: 0.361 local terms energy: -106.956060 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -8.370 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: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -179.646564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.646564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.646564 (E_RNA) where: Base-Base interactions energy: -99.121 where: short stacking energy: -53.557 Base-Backbone interact. energy: 0.925 local terms energy: -81.451225 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -7.468 tors. eta vs tors. theta energy: -6.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -145.485292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.485292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.485292 (E_RNA) where: Base-Base interactions energy: -49.329 where: short stacking energy: -43.968 Base-Backbone interact. energy: -0.323 local terms energy: -95.832790 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -129.000771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.000771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.000771 (E_RNA) where: Base-Base interactions energy: -44.019 where: short stacking energy: -34.977 Base-Backbone interact. energy: -0.763 local terms energy: -84.218748 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: 7.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -449.257872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.257872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.257872 (E_RNA) where: Base-Base interactions energy: -300.853 where: short stacking energy: -133.365 Base-Backbone interact. energy: -1.648 local terms energy: -146.756820 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -417.535737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.535737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.535737 (E_RNA) where: Base-Base interactions energy: -277.742 where: short stacking energy: -116.876 Base-Backbone interact. energy: -1.366 local terms energy: -138.427221 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -33.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -372.748076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.748076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.748076 (E_RNA) where: Base-Base interactions energy: -234.359 where: short stacking energy: -122.924 Base-Backbone interact. energy: -0.952 local terms energy: -137.437157 where: bonds (distance) C4'-P energy: -31.932 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -31.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -361.639149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.639149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.639149 (E_RNA) where: Base-Base interactions energy: -243.650 where: short stacking energy: -106.006 Base-Backbone interact. energy: 0.933 local terms energy: -118.922112 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -317.178466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.178466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.178466 (E_RNA) where: Base-Base interactions energy: -212.960 where: short stacking energy: -95.652 Base-Backbone interact. energy: 0.655 local terms energy: -104.873365 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -28.638 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -266.203418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.203418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.203418 (E_RNA) where: Base-Base interactions energy: -167.248 where: short stacking energy: -73.759 Base-Backbone interact. energy: -1.465 local terms energy: -97.490520 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -16.200 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: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -197.275936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.275936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.275936 (E_RNA) where: Base-Base interactions energy: -100.962 where: short stacking energy: -57.489 Base-Backbone interact. energy: -0.311 local terms energy: -96.410975 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -210.070324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.070324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.070324 (E_RNA) where: Base-Base interactions energy: -116.457 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.475 local terms energy: -93.138258 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -147.682399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.682399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.682399 (E_RNA) where: Base-Base interactions energy: -65.048 where: short stacking energy: -38.428 Base-Backbone interact. energy: -0.143 local terms energy: -82.491446 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: 1.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -141.815220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.815220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.815220 (E_RNA) where: Base-Base interactions energy: -72.407 where: short stacking energy: -43.005 Base-Backbone interact. energy: -1.081 local terms energy: -68.326869 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -11.781 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -455.391568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.391568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.391568 (E_RNA) where: Base-Base interactions energy: -307.497 where: short stacking energy: -131.774 Base-Backbone interact. energy: -1.039 local terms energy: -146.854990 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -39.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -400.667735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.667735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.667735 (E_RNA) where: Base-Base interactions energy: -252.532 where: short stacking energy: -121.633 Base-Backbone interact. energy: -0.689 local terms energy: -147.446844 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -35.012 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -366.155655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.155655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.155655 (E_RNA) where: Base-Base interactions energy: -230.829 where: short stacking energy: -117.674 Base-Backbone interact. energy: -0.600 local terms energy: -134.726953 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -30.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -346.026437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.026437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.026437 (E_RNA) where: Base-Base interactions energy: -219.426 where: short stacking energy: -107.252 Base-Backbone interact. energy: -0.442 local terms energy: -127.399671 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -30.507 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -26.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -313.326741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.326741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.326741 (E_RNA) where: Base-Base interactions energy: -199.867 where: short stacking energy: -84.875 Base-Backbone interact. energy: -0.281 local terms energy: -113.178525 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -20.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -253.457579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.457579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.457579 (E_RNA) where: Base-Base interactions energy: -140.124 where: short stacking energy: -75.421 Base-Backbone interact. energy: -0.087 local terms energy: -113.246275 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -18.310 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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -195.596154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.596154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.596154 (E_RNA) where: Base-Base interactions energy: -92.432 where: short stacking energy: -60.662 Base-Backbone interact. energy: -0.701 local terms energy: -102.462909 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -8.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -202.641395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.641395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.641395 (E_RNA) where: Base-Base interactions energy: -108.301 where: short stacking energy: -59.494 Base-Backbone interact. energy: 2.236 local terms energy: -96.576756 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -9.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -154.056886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.056886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.056886 (E_RNA) where: Base-Base interactions energy: -68.528 where: short stacking energy: -62.951 Base-Backbone interact. energy: -0.518 local terms energy: -85.060303 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -3.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -132.771648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.771648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.771648 (E_RNA) where: Base-Base interactions energy: -56.073 where: short stacking energy: -53.767 Base-Backbone interact. energy: -0.353 local terms energy: -76.345819 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: -4.546 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: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -443.467233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.467233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.467233 (E_RNA) where: Base-Base interactions energy: -297.894 where: short stacking energy: -128.552 Base-Backbone interact. energy: -0.353 local terms energy: -145.220271 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -25.781 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -34.993 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: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -390.541320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.541320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.541320 (E_RNA) where: Base-Base interactions energy: -250.366 where: short stacking energy: -121.080 Base-Backbone interact. energy: -0.733 local terms energy: -139.442060 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -32.899 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: 22 Temperature: 1.000000 Total energy: -380.400715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.400715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.400715 (E_RNA) where: Base-Base interactions energy: -245.094 where: short stacking energy: -109.989 Base-Backbone interact. energy: -0.614 local terms energy: -134.692858 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -29.275 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: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -343.343062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.343062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.343062 (E_RNA) where: Base-Base interactions energy: -218.371 where: short stacking energy: -109.161 Base-Backbone interact. energy: 0.506 local terms energy: -125.478071 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -288.620234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.620234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.620234 (E_RNA) where: Base-Base interactions energy: -158.656 where: short stacking energy: -83.664 Base-Backbone interact. energy: -1.573 local terms energy: -128.390441 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -19.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -283.870474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.870474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.870474 (E_RNA) where: Base-Base interactions energy: -179.867 where: short stacking energy: -82.266 Base-Backbone interact. energy: -0.240 local terms energy: -103.763957 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -13.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -196.837262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.837262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.837262 (E_RNA) where: Base-Base interactions energy: -107.159 where: short stacking energy: -60.239 Base-Backbone interact. energy: 1.067 local terms energy: -90.744747 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -3.658 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: 8, replica: 2 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -217.479007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.479007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.479007 (E_RNA) where: Base-Base interactions energy: -114.475 where: short stacking energy: -63.371 Base-Backbone interact. energy: -0.839 local terms energy: -102.222765 where: bonds (distance) C4'-P energy: -29.713 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -9.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -142.663270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.663270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.663270 (E_RNA) where: Base-Base interactions energy: -45.936 where: short stacking energy: -44.128 Base-Backbone interact. energy: 1.242 local terms energy: -97.968834 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -3.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -141.364170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.364170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.364170 (E_RNA) where: Base-Base interactions energy: -45.817 where: short stacking energy: -42.767 Base-Backbone interact. energy: 3.753 local terms energy: -99.300515 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -33.746 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -439.035016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.035016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.035016 (E_RNA) where: Base-Base interactions energy: -296.741 where: short stacking energy: -137.592 Base-Backbone interact. energy: -1.603 local terms energy: -140.691182 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -31.964 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -386.977337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.977337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.977337 (E_RNA) where: Base-Base interactions energy: -243.836 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.272 local terms energy: -142.869772 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -34.464 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -32.664 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -382.383941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.383941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.383941 (E_RNA) where: Base-Base interactions energy: -240.510 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.072 local terms energy: -141.801978 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -34.590 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: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -353.701099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.701099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.701099 (E_RNA) where: Base-Base interactions energy: -224.087 where: short stacking energy: -99.853 Base-Backbone interact. energy: -0.083 local terms energy: -129.531036 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -257.154188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.154188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.154188 (E_RNA) where: Base-Base interactions energy: -154.789 where: short stacking energy: -62.707 Base-Backbone interact. energy: -1.257 local terms energy: -101.108121 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -317.645109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.645109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.645109 (E_RNA) where: Base-Base interactions energy: -200.606 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.844 local terms energy: -116.194921 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -19.113 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: 7, replica: 8 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -238.299136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.299136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.299136 (E_RNA) where: Base-Base interactions energy: -122.415 where: short stacking energy: -67.431 Base-Backbone interact. energy: -1.095 local terms energy: -114.789397 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -15.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -209.598485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.598485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.598485 (E_RNA) where: Base-Base interactions energy: -110.741 where: short stacking energy: -67.448 Base-Backbone interact. energy: -0.818 local terms energy: -98.040040 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -10.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -141.150088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.150088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.150088 (E_RNA) where: Base-Base interactions energy: -55.304 where: short stacking energy: -43.774 Base-Backbone interact. energy: -0.421 local terms energy: -85.425481 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -135.395270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.395270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.395270 (E_RNA) where: Base-Base interactions energy: -45.603 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.340 local terms energy: -89.452197 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -21.533 tors. eta vs tors. theta energy: -1.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -449.277914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.277914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.277914 (E_RNA) where: Base-Base interactions energy: -309.636 where: short stacking energy: -133.127 Base-Backbone interact. energy: -4.048 local terms energy: -135.594549 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -37.258 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: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -393.300677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.300677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.300677 (E_RNA) where: Base-Base interactions energy: -251.403 where: short stacking energy: -122.537 Base-Backbone interact. energy: -0.210 local terms energy: -142.409403 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -30.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -376.588150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.588150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.588150 (E_RNA) where: Base-Base interactions energy: -234.915 where: short stacking energy: -105.781 Base-Backbone interact. energy: -0.287 local terms energy: -141.386659 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -31.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -346.352410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.352410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.352410 (E_RNA) where: Base-Base interactions energy: -222.217 where: short stacking energy: -104.455 Base-Backbone interact. energy: -0.581 local terms energy: -123.754684 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -326.872813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.872813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.872813 (E_RNA) where: Base-Base interactions energy: -209.192 where: short stacking energy: -98.561 Base-Backbone interact. energy: -0.495 local terms energy: -117.186425 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -18.229 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: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -248.802848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.802848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.802848 (E_RNA) where: Base-Base interactions energy: -150.782 where: short stacking energy: -63.234 Base-Backbone interact. energy: 0.364 local terms energy: -98.385170 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -270.146331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.146331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.146331 (E_RNA) where: Base-Base interactions energy: -164.552 where: short stacking energy: -83.474 Base-Backbone interact. energy: -0.164 local terms energy: -105.430378 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -11.954 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: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -222.296607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.296607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.296607 (E_RNA) where: Base-Base interactions energy: -126.588 where: short stacking energy: -61.535 Base-Backbone interact. energy: -0.477 local terms energy: -95.231803 where: bonds (distance) C4'-P energy: -27.178 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -145.979396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.979396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.979396 (E_RNA) where: Base-Base interactions energy: -58.824 where: short stacking energy: -52.632 Base-Backbone interact. energy: -0.003 local terms energy: -87.152413 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -130.755924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.755924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.755924 (E_RNA) where: Base-Base interactions energy: -36.557 where: short stacking energy: -31.035 Base-Backbone interact. energy: -1.015 local terms energy: -93.434444 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: 3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -448.433283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.433283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.433283 (E_RNA) where: Base-Base interactions energy: -301.670 where: short stacking energy: -133.666 Base-Backbone interact. energy: -1.791 local terms energy: -144.971568 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -377.288688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.288688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.288688 (E_RNA) where: Base-Base interactions energy: -236.042 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.035 local terms energy: -141.211771 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -38.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -365.906069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.906069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.906069 (E_RNA) where: Base-Base interactions energy: -233.031 where: short stacking energy: -122.508 Base-Backbone interact. energy: -0.396 local terms energy: -132.479343 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -30.211 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -341.080212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.080212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.080212 (E_RNA) where: Base-Base interactions energy: -210.881 where: short stacking energy: -92.928 Base-Backbone interact. energy: -0.730 local terms energy: -129.469350 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -25.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -341.256960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.256960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.256960 (E_RNA) where: Base-Base interactions energy: -219.885 where: short stacking energy: -95.029 Base-Backbone interact. energy: -0.293 local terms energy: -121.603570 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -27.309 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -307.374477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.374477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.374477 (E_RNA) where: Base-Base interactions energy: -194.231 where: short stacking energy: -92.551 Base-Backbone interact. energy: -0.380 local terms energy: -112.913706 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -21.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -246.043122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.043122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.043122 (E_RNA) where: Base-Base interactions energy: -151.455 where: short stacking energy: -82.303 Base-Backbone interact. energy: -0.711 local terms energy: -96.433389 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -12.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.556 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -219.028592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.028592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.028592 (E_RNA) where: Base-Base interactions energy: -127.246 where: short stacking energy: -83.744 Base-Backbone interact. energy: -0.114 local terms energy: -91.668950 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -19.670 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -139.066168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.066168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.066168 (E_RNA) where: Base-Base interactions energy: -59.770 where: short stacking energy: -54.025 Base-Backbone interact. energy: 2.238 local terms energy: -81.534802 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -4.139 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: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -133.656022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.656022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.656022 (E_RNA) where: Base-Base interactions energy: -49.012 where: short stacking energy: -42.796 Base-Backbone interact. energy: -0.899 local terms energy: -83.745421 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -461.557337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.557337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.557337 (E_RNA) where: Base-Base interactions energy: -312.973 where: short stacking energy: -134.946 Base-Backbone interact. energy: -2.151 local terms energy: -146.433614 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -362.582095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.582095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.582095 (E_RNA) where: Base-Base interactions energy: -231.124 where: short stacking energy: -108.565 Base-Backbone interact. energy: 0.416 local terms energy: -131.874687 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -24.200 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: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -404.655525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.655525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.655525 (E_RNA) where: Base-Base interactions energy: -266.698 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.882 local terms energy: -137.075548 where: bonds (distance) C4'-P energy: -30.317 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -28.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -360.433274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.433274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433274 (E_RNA) where: Base-Base interactions energy: -227.992 where: short stacking energy: -119.394 Base-Backbone interact. energy: -0.166 local terms energy: -132.274959 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -29.095 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -26.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -333.521113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.521113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.521113 (E_RNA) where: Base-Base interactions energy: -211.473 where: short stacking energy: -95.352 Base-Backbone interact. energy: -0.331 local terms energy: -122.546819 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -327.823280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.823280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.823280 (E_RNA) where: Base-Base interactions energy: -208.374 where: short stacking energy: -97.888 Base-Backbone interact. energy: -0.450 local terms energy: -121.895463 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -21.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -238.098605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.098605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.098605 (E_RNA) where: Base-Base interactions energy: -131.976 where: short stacking energy: -61.299 Base-Backbone interact. energy: -0.452 local terms energy: -105.670419 where: bonds (distance) C4'-P energy: -28.938 bonds (distance) P-C4' energy: -27.992 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -207.711775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.711775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711775 (E_RNA) where: Base-Base interactions energy: -105.637 where: short stacking energy: -56.920 Base-Backbone interact. energy: -0.679 local terms energy: -101.396230 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -5.840 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: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -190.097627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.097627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.097627 (E_RNA) where: Base-Base interactions energy: -114.683 where: short stacking energy: -51.872 Base-Backbone interact. energy: -0.247 local terms energy: -76.134190 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -2.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -124.566901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.566901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.566901 (E_RNA) where: Base-Base interactions energy: -40.185 where: short stacking energy: -38.053 Base-Backbone interact. energy: -0.289 local terms energy: -84.192432 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: 2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -444.254955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.254955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.254955 (E_RNA) where: Base-Base interactions energy: -307.075 where: short stacking energy: -139.419 Base-Backbone interact. energy: -2.967 local terms energy: -134.212684 where: bonds (distance) C4'-P energy: -21.430 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -438.554644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.554644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.554644 (E_RNA) where: Base-Base interactions energy: -318.667 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.905 local terms energy: -118.982098 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -29.635 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: 27 Temperature: 1.000000 Total energy: -386.535156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.535156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.535156 (E_RNA) where: Base-Base interactions energy: -242.402 where: short stacking energy: -102.835 Base-Backbone interact. energy: -0.345 local terms energy: -143.788014 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -346.553412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.553412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.553412 (E_RNA) where: Base-Base interactions energy: -216.296 where: short stacking energy: -115.457 Base-Backbone interact. energy: 0.558 local terms energy: -130.815708 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -31.132 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: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -348.707514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.707514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.707514 (E_RNA) where: Base-Base interactions energy: -221.669 where: short stacking energy: -110.509 Base-Backbone interact. energy: -2.447 local terms energy: -124.591380 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -306.017001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.017001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.017001 (E_RNA) where: Base-Base interactions energy: -193.169 where: short stacking energy: -81.128 Base-Backbone interact. energy: -0.398 local terms energy: -112.450610 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -29.385 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -18.145 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: 7, replica: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -261.355102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.355102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.355102 (E_RNA) where: Base-Base interactions energy: -157.243 where: short stacking energy: -71.385 Base-Backbone interact. energy: -0.110 local terms energy: -104.464385 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -212.158490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.158490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.158490 (E_RNA) where: Base-Base interactions energy: -116.863 where: short stacking energy: -60.155 Base-Backbone interact. energy: -1.773 local terms energy: -93.522360 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -7.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -234.286601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.286601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.286601 (E_RNA) where: Base-Base interactions energy: -137.173 where: short stacking energy: -59.531 Base-Backbone interact. energy: -0.478 local terms energy: -96.635705 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -10.763 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: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -139.952528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.952528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.952528 (E_RNA) where: Base-Base interactions energy: -47.536 where: short stacking energy: -40.864 Base-Backbone interact. energy: -0.301 local terms energy: -92.115422 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -28.501 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -1.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -445.684292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.684292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.684292 (E_RNA) where: Base-Base interactions energy: -309.071 where: short stacking energy: -132.745 Base-Backbone interact. energy: -0.020 local terms energy: -136.593009 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -419.134398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.134398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.134398 (E_RNA) where: Base-Base interactions energy: -292.621 where: short stacking energy: -113.719 Base-Backbone interact. energy: -0.156 local terms energy: -126.357123 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -30.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -349.895626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.895626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.895626 (E_RNA) where: Base-Base interactions energy: -225.014 where: short stacking energy: -114.567 Base-Backbone interact. energy: -0.130 local terms energy: -125.556716 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -356.479869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.479869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.479869 (E_RNA) where: Base-Base interactions energy: -239.275 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.653 local terms energy: -116.552074 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -16.096 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -345.874807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.874807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.874807 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -107.154 Base-Backbone interact. energy: -0.900 local terms energy: -113.489882 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -19.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -320.086639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.086639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.086639 (E_RNA) where: Base-Base interactions energy: -202.869 where: short stacking energy: -79.093 Base-Backbone interact. energy: -0.919 local terms energy: -116.298027 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -29.587 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -16.837 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: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -245.530302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.530302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.530302 (E_RNA) where: Base-Base interactions energy: -133.156 where: short stacking energy: -59.924 Base-Backbone interact. energy: -2.234 local terms energy: -110.140033 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -4.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -214.012707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.012707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.012707 (E_RNA) where: Base-Base interactions energy: -106.074 where: short stacking energy: -47.931 Base-Backbone interact. energy: -0.117 local terms energy: -108.127232 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -11.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -214.515587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.515587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.515587 (E_RNA) where: Base-Base interactions energy: -123.687 where: short stacking energy: -64.672 Base-Backbone interact. energy: -0.889 local terms energy: -89.940053 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -15.064 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -178.616340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.616340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.616340 (E_RNA) where: Base-Base interactions energy: -84.137 where: short stacking energy: -36.415 Base-Backbone interact. energy: 0.081 local terms energy: -95.018749 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -13.126 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: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -445.294953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.294953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.294953 (E_RNA) where: Base-Base interactions energy: -300.745 where: short stacking energy: -134.672 Base-Backbone interact. energy: -3.731 local terms energy: -141.849957 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -422.692330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.692330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.692330 (E_RNA) where: Base-Base interactions energy: -290.222 where: short stacking energy: -131.292 Base-Backbone interact. energy: -0.068 local terms energy: -132.402874 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -370.965258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.965258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.965258 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -119.596 Base-Backbone interact. energy: -0.263 local terms energy: -123.837937 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -26.784 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: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -345.518328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.518328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.518328 (E_RNA) where: Base-Base interactions energy: -220.959 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.947 local terms energy: -123.612983 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -350.262308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.262308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.262308 (E_RNA) where: Base-Base interactions energy: -224.832 where: short stacking energy: -100.494 Base-Backbone interact. energy: 0.145 local terms energy: -125.575352 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -32.685 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -344.367626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.367626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.367626 (E_RNA) where: Base-Base interactions energy: -225.024 where: short stacking energy: -93.179 Base-Backbone interact. energy: -0.986 local terms energy: -118.864811 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -23.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -229.170344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.170344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.170344 (E_RNA) where: Base-Base interactions energy: -131.599 where: short stacking energy: -66.030 Base-Backbone interact. energy: 1.728 local terms energy: -100.716841 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -225.718779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.718779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.718779 (E_RNA) where: Base-Base interactions energy: -134.133 where: short stacking energy: -59.367 Base-Backbone interact. energy: -0.380 local terms energy: -91.205441 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -3.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -194.225062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.225062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.225062 (E_RNA) where: Base-Base interactions energy: -102.426 where: short stacking energy: -59.146 Base-Backbone interact. energy: -0.748 local terms energy: -91.050852 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -6.335 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: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -176.058445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.058445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.058445 (E_RNA) where: Base-Base interactions energy: -87.894 where: short stacking energy: -50.876 Base-Backbone interact. energy: -0.328 local terms energy: -89.694753 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.859 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -432.246692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.246692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.246692 (E_RNA) where: Base-Base interactions energy: -292.620 where: short stacking energy: -134.402 Base-Backbone interact. energy: -0.796 local terms energy: -138.830190 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -31.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -413.435763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.435763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.435763 (E_RNA) where: Base-Base interactions energy: -286.499 where: short stacking energy: -130.297 Base-Backbone interact. energy: -0.045 local terms energy: -126.984256 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -404.235172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.235172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.235172 (E_RNA) where: Base-Base interactions energy: -260.551 where: short stacking energy: -128.688 Base-Backbone interact. energy: -0.327 local terms energy: -143.356685 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.910 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -33.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -393.950914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.950914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.950914 (E_RNA) where: Base-Base interactions energy: -273.118 where: short stacking energy: -105.789 Base-Backbone interact. energy: -0.020 local terms energy: -120.812653 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -28.949 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: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -343.265492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.265492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.265492 (E_RNA) where: Base-Base interactions energy: -211.417 where: short stacking energy: -100.011 Base-Backbone interact. energy: 0.496 local terms energy: -132.345105 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -336.866892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.866892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.866892 (E_RNA) where: Base-Base interactions energy: -201.880 where: short stacking energy: -99.230 Base-Backbone interact. energy: -0.179 local terms energy: -135.466960 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -27.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -227.808016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.808016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.808016 (E_RNA) where: Base-Base interactions energy: -126.091 where: short stacking energy: -49.978 Base-Backbone interact. energy: -0.979 local terms energy: -101.204028 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -8.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -239.584739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.584739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.584739 (E_RNA) where: Base-Base interactions energy: -145.035 where: short stacking energy: -78.228 Base-Backbone interact. energy: 0.675 local terms energy: -95.224928 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -15.159 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: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -169.476969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.476969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.476969 (E_RNA) where: Base-Base interactions energy: -98.788 where: short stacking energy: -57.604 Base-Backbone interact. energy: 8.888 local terms energy: -79.846270 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -162.950189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.950189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.950189 (E_RNA) where: Base-Base interactions energy: -81.950 where: short stacking energy: -43.798 Base-Backbone interact. energy: 0.070 local terms energy: -81.234198 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: 3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -418.726950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.726950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.726950 (E_RNA) where: Base-Base interactions energy: -269.617 where: short stacking energy: -134.222 Base-Backbone interact. energy: -1.803 local terms energy: -147.306428 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -411.457501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.457501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.457501 (E_RNA) where: Base-Base interactions energy: -278.819 where: short stacking energy: -115.523 Base-Backbone interact. energy: 0.079 local terms energy: -132.717772 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -20.770 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: 3, replica: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -395.439571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.439571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.439571 (E_RNA) where: Base-Base interactions energy: -264.048 where: short stacking energy: -114.624 Base-Backbone interact. energy: -2.058 local terms energy: -130.098494 where: bonds (distance) C4'-P energy: -25.253 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -376.770346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.770346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.770346 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -116.853 Base-Backbone interact. energy: -0.256 local terms energy: -125.838171 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -27.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.520 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -396.071467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.071467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.071467 (E_RNA) where: Base-Base interactions energy: -278.424 where: short stacking energy: -105.169 Base-Backbone interact. energy: -0.701 local terms energy: -116.945852 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -23.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -323.794344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.794344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.794344 (E_RNA) where: Base-Base interactions energy: -198.335 where: short stacking energy: -92.358 Base-Backbone interact. energy: -1.045 local terms energy: -125.221968 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -188.610308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.610308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.610308 (E_RNA) where: Base-Base interactions energy: -96.947 where: short stacking energy: -48.811 Base-Backbone interact. energy: 0.156 local terms energy: -91.818965 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -245.893351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.893351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.893351 (E_RNA) where: Base-Base interactions energy: -158.679 where: short stacking energy: -76.482 Base-Backbone interact. energy: -0.323 local terms energy: -86.891468 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -17.979 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: 5 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -151.961628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.961628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.961628 (E_RNA) where: Base-Base interactions energy: -69.335 where: short stacking energy: -56.370 Base-Backbone interact. energy: 0.319 local terms energy: -83.912103 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.966 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -129.805468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.805468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.805468 (E_RNA) where: Base-Base interactions energy: -41.332 where: short stacking energy: -25.337 Base-Backbone interact. energy: -0.627 local terms energy: -87.846508 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: 2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -442.491803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.491803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.491803 (E_RNA) where: Base-Base interactions energy: -299.276 where: short stacking energy: -142.082 Base-Backbone interact. energy: -0.633 local terms energy: -142.582746 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -31.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -436.490845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.490845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.490845 (E_RNA) where: Base-Base interactions energy: -294.204 where: short stacking energy: -126.898 Base-Backbone interact. energy: -1.575 local terms energy: -140.711871 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -32.628 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -33.854 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: 32 Temperature: 1.000000 Total energy: -379.792869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.792869 (E_RNA) where: Base-Base interactions energy: -241.077 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.428 local terms energy: -138.287579 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -19.275 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -366.681885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.681885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.681885 (E_RNA) where: Base-Base interactions energy: -241.293 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.650 local terms energy: -124.739224 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -370.823500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.823500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.823500 (E_RNA) where: Base-Base interactions energy: -257.113 where: short stacking energy: -104.656 Base-Backbone interact. energy: -0.676 local terms energy: -114.345458 where: bonds (distance) C4'-P energy: -13.338 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -314.930528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.930528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.930528 (E_RNA) where: Base-Base interactions energy: -193.036 where: short stacking energy: -92.545 Base-Backbone interact. energy: 0.058 local terms energy: -121.952039 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -25.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -288.735262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.735262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.735262 (E_RNA) where: Base-Base interactions energy: -187.541 where: short stacking energy: -90.065 Base-Backbone interact. energy: -0.148 local terms energy: -101.853169 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -174.909963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.909963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.909963 (E_RNA) where: Base-Base interactions energy: -79.811 where: short stacking energy: -57.793 Base-Backbone interact. energy: 0.177 local terms energy: -95.276188 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -130.452537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.452537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.452537 (E_RNA) where: Base-Base interactions energy: -65.088 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.235 local terms energy: -65.129242 where: bonds (distance) C4'-P energy: -17.910 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -13.457 tors. eta vs tors. theta energy: 6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -129.393256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.393256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.393256 (E_RNA) where: Base-Base interactions energy: -38.218 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.482 local terms energy: -90.692973 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -17.050 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -436.788820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.788820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.788820 (E_RNA) where: Base-Base interactions energy: -300.672 where: short stacking energy: -134.931 Base-Backbone interact. energy: -0.395 local terms energy: -135.721745 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -427.172561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.172561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.172561 (E_RNA) where: Base-Base interactions energy: -289.906 where: short stacking energy: -143.583 Base-Backbone interact. energy: -2.461 local terms energy: -134.806008 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -379.128019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.128019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.128019 (E_RNA) where: Base-Base interactions energy: -246.813 where: short stacking energy: -119.100 Base-Backbone interact. energy: -0.315 local terms energy: -132.026531 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -31.200 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -389.574519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.574519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.574519 (E_RNA) where: Base-Base interactions energy: -263.449 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.430 local terms energy: -126.340564 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -21.931 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -362.534316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.534316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.534316 (E_RNA) where: Base-Base interactions energy: -234.816 where: short stacking energy: -101.383 Base-Backbone interact. energy: -0.223 local terms energy: -127.495259 where: bonds (distance) C4'-P energy: -30.253 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -30.488 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: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -337.213426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.213426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.213426 (E_RNA) where: Base-Base interactions energy: -214.858 where: short stacking energy: -105.759 Base-Backbone interact. energy: -0.114 local terms energy: -122.241712 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -29.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -265.515497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.515497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.515497 (E_RNA) where: Base-Base interactions energy: -169.541 where: short stacking energy: -71.815 Base-Backbone interact. energy: -1.034 local terms energy: -95.126703 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -194.171919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.171919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.171919 (E_RNA) where: Base-Base interactions energy: -91.576 where: short stacking energy: -66.858 Base-Backbone interact. energy: 0.374 local terms energy: -102.969449 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -1.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -145.576766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.576766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.576766 (E_RNA) where: Base-Base interactions energy: -52.506 where: short stacking energy: -41.933 Base-Backbone interact. energy: -0.230 local terms energy: -94.184313 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: 3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -140.601527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.601527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.601527 (E_RNA) where: Base-Base interactions energy: -63.971 where: short stacking energy: -52.394 Base-Backbone interact. energy: -1.329 local terms energy: -75.301579 where: bonds (distance) C4'-P energy: -8.222 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -13.210 tors. eta vs tors. theta energy: -5.300 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: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -434.253717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.253717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.253717 (E_RNA) where: Base-Base interactions energy: -286.903 where: short stacking energy: -133.327 Base-Backbone interact. energy: -1.583 local terms energy: -145.767013 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -41.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -433.124267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.124267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.124267 (E_RNA) where: Base-Base interactions energy: -280.215 where: short stacking energy: -125.701 Base-Backbone interact. energy: -0.264 local terms energy: -152.645554 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -410.988062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.988062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.988062 (E_RNA) where: Base-Base interactions energy: -287.261 where: short stacking energy: -112.426 Base-Backbone interact. energy: -0.773 local terms energy: -122.954618 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -23.433 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: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -387.134434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.134434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.134434 (E_RNA) where: Base-Base interactions energy: -251.486 where: short stacking energy: -118.382 Base-Backbone interact. energy: -0.544 local terms energy: -135.104667 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -338.260154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.260154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.260154 (E_RNA) where: Base-Base interactions energy: -215.477 where: short stacking energy: -114.402 Base-Backbone interact. energy: -0.386 local terms energy: -122.396865 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.363 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -331.212469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.212469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.212469 (E_RNA) where: Base-Base interactions energy: -227.709 where: short stacking energy: -101.794 Base-Backbone interact. energy: -0.589 local terms energy: -102.914577 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -10.343 tors. eta vs tors. theta energy: -21.371 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: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -267.088724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.088724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.088724 (E_RNA) where: Base-Base interactions energy: -153.132 where: short stacking energy: -79.649 Base-Backbone interact. energy: 0.400 local terms energy: -114.357135 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -27.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -135.905422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.905422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.905422 (E_RNA) where: Base-Base interactions energy: -54.821 where: short stacking energy: -29.285 Base-Backbone interact. energy: 0.805 local terms energy: -81.889605 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -8.743 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: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -153.164398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.164398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.164398 (E_RNA) where: Base-Base interactions energy: -61.967 where: short stacking energy: -44.058 Base-Backbone interact. energy: -0.312 local terms energy: -91.498215 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: 0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -128.472655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.472655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.472655 (E_RNA) where: Base-Base interactions energy: -48.190 where: short stacking energy: -39.019 Base-Backbone interact. energy: -0.513 local terms energy: -79.769676 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -18.800 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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -423.288824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.288824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.288824 (E_RNA) where: Base-Base interactions energy: -282.231 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.909 local terms energy: -140.149211 where: bonds (distance) C4'-P energy: -27.286 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -35.894 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: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -428.522445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.522445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.522445 (E_RNA) where: Base-Base interactions energy: -289.354 where: short stacking energy: -133.334 Base-Backbone interact. energy: 0.117 local terms energy: -139.285493 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -409.347288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.347288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.347288 (E_RNA) where: Base-Base interactions energy: -297.998 where: short stacking energy: -108.754 Base-Backbone interact. energy: -2.042 local terms energy: -109.307549 where: bonds (distance) C4'-P energy: -17.264 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -24.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -377.523923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.523923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.523923 (E_RNA) where: Base-Base interactions energy: -260.876 where: short stacking energy: -105.158 Base-Backbone interact. energy: -0.460 local terms energy: -116.188608 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -343.233739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.233739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.233739 (E_RNA) where: Base-Base interactions energy: -213.574 where: short stacking energy: -103.570 Base-Backbone interact. energy: -0.606 local terms energy: -129.053722 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -29.480 flat angles C4'-P-C4' energy: -30.664 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -29.991 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: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -347.859337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.859337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.859337 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -103.899 Base-Backbone interact. energy: -0.899 local terms energy: -116.041945 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -32.037 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: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -280.825245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.825245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.825245 (E_RNA) where: Base-Base interactions energy: -163.570 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.117 local terms energy: -117.214525 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -20.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -175.830221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.830221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.830221 (E_RNA) where: Base-Base interactions energy: -85.090 where: short stacking energy: -52.258 Base-Backbone interact. energy: -0.419 local terms energy: -90.699452 where: bonds (distance) C4'-P energy: -28.368 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: 1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -151.665279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.665279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.665279 (E_RNA) where: Base-Base interactions energy: -68.078 where: short stacking energy: -55.512 Base-Backbone interact. energy: -0.203 local terms energy: -83.384248 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -125.442002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.442002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.442002 (E_RNA) where: Base-Base interactions energy: -47.190 where: short stacking energy: -35.420 Base-Backbone interact. energy: 2.043 local terms energy: -80.295230 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -33.501 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: 5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -440.938402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.938402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.938402 (E_RNA) where: Base-Base interactions energy: -297.850 where: short stacking energy: -130.463 Base-Backbone interact. energy: 0.321 local terms energy: -143.409785 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -430.303009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.303009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.303009 (E_RNA) where: Base-Base interactions energy: -289.518 where: short stacking energy: -125.241 Base-Backbone interact. energy: -1.644 local terms energy: -140.012666 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -30.451 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -390.210456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.210456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.210456 (E_RNA) where: Base-Base interactions energy: -258.552 where: short stacking energy: -104.259 Base-Backbone interact. energy: -0.730 local terms energy: -130.928417 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -29.769 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -23.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -379.423210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.423210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.423210 (E_RNA) where: Base-Base interactions energy: -248.923 where: short stacking energy: -110.719 Base-Backbone interact. energy: -1.545 local terms energy: -130.624245 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -337.601905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.601905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.601905 (E_RNA) where: Base-Base interactions energy: -206.218 where: short stacking energy: -98.749 Base-Backbone interact. energy: -0.048 local terms energy: -131.336748 where: bonds (distance) C4'-P energy: -33.443 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -14.980 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: 6, replica: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -332.657046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.657046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.657046 (E_RNA) where: Base-Base interactions energy: -200.470 where: short stacking energy: -94.748 Base-Backbone interact. energy: -0.096 local terms energy: -132.091458 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -31.039 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -286.138775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.138775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.138775 (E_RNA) where: Base-Base interactions energy: -177.808 where: short stacking energy: -73.615 Base-Backbone interact. energy: 0.208 local terms energy: -108.538757 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -147.966186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.966186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.966186 (E_RNA) where: Base-Base interactions energy: -64.494 where: short stacking energy: -45.642 Base-Backbone interact. energy: -0.625 local terms energy: -83.167970 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -28.207 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: 3.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -139.295444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.295444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.295444 (E_RNA) where: Base-Base interactions energy: -54.003 where: short stacking energy: -40.499 Base-Backbone interact. energy: 2.037 local terms energy: -87.976480 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -16.671 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -4.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -140.103570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.103570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.103570 (E_RNA) where: Base-Base interactions energy: -48.412 where: short stacking energy: -41.592 Base-Backbone interact. energy: -0.561 local terms energy: -91.130645 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: 0.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -432.141352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.141352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.141352 (E_RNA) where: Base-Base interactions energy: -296.237 where: short stacking energy: -114.792 Base-Backbone interact. energy: -1.353 local terms energy: -134.551504 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -28.624 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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -424.688326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.688326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.688326 (E_RNA) where: Base-Base interactions energy: -273.251 where: short stacking energy: -124.841 Base-Backbone interact. energy: -3.769 local terms energy: -147.667653 where: bonds (distance) C4'-P energy: -29.983 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -19.649 tors. eta vs tors. theta energy: -37.497 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: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -391.029300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.029300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.029300 (E_RNA) where: Base-Base interactions energy: -261.608 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.554 local terms energy: -128.867551 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -24.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -370.064476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.064476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.064476 (E_RNA) where: Base-Base interactions energy: -241.715 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.333 local terms energy: -129.597079 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.580 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -332.349685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.349685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.349685 (E_RNA) where: Base-Base interactions energy: -210.590 where: short stacking energy: -107.023 Base-Backbone interact. energy: -0.096 local terms energy: -121.663815 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -28.537 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: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -260.106032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.106032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.106032 (E_RNA) where: Base-Base interactions energy: -149.643 where: short stacking energy: -80.697 Base-Backbone interact. energy: -0.329 local terms energy: -110.134214 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -17.869 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: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -292.544764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.544764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.544764 (E_RNA) where: Base-Base interactions energy: -178.387 where: short stacking energy: -81.173 Base-Backbone interact. energy: -0.493 local terms energy: -113.664732 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -19.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -168.378696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.378696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.378696 (E_RNA) where: Base-Base interactions energy: -76.552 where: short stacking energy: -55.563 Base-Backbone interact. energy: -1.612 local terms energy: -90.214927 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -6.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -133.661887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.661887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.661887 (E_RNA) where: Base-Base interactions energy: -48.697 where: short stacking energy: -47.808 Base-Backbone interact. energy: -0.754 local terms energy: -90.192476 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -8.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.982 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -129.400658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.400658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.400658 (E_RNA) where: Base-Base interactions energy: -48.986 where: short stacking energy: -41.040 Base-Backbone interact. energy: -1.588 local terms energy: -78.826172 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -10.288 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: 4.103 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: 3 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -431.989020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.989020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.989020 (E_RNA) where: Base-Base interactions energy: -287.485 where: short stacking energy: -130.201 Base-Backbone interact. energy: -0.268 local terms energy: -144.490281 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -20.930 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -394.227708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.227708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.227708 (E_RNA) where: Base-Base interactions energy: -256.533 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.325 local terms energy: -137.720240 where: bonds (distance) C4'-P energy: -31.580 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -406.102676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.102676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.102676 (E_RNA) where: Base-Base interactions energy: -258.748 where: short stacking energy: -104.453 Base-Backbone interact. energy: -0.061 local terms energy: -148.750785 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -33.581 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.457 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -362.405874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.405874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.405874 (E_RNA) where: Base-Base interactions energy: -234.078 where: short stacking energy: -110.157 Base-Backbone interact. energy: -1.343 local terms energy: -127.249994 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -13.145 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: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -340.158747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.158747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.158747 (E_RNA) where: Base-Base interactions energy: -228.758 where: short stacking energy: -90.985 Base-Backbone interact. energy: -0.115 local terms energy: -111.585456 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -22.239 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -274.714841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.714841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.714841 (E_RNA) where: Base-Base interactions energy: -153.934 where: short stacking energy: -91.319 Base-Backbone interact. energy: 0.220 local terms energy: -121.000355 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -20.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -318.761558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.761558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.761558 (E_RNA) where: Base-Base interactions energy: -204.629 where: short stacking energy: -89.270 Base-Backbone interact. energy: -1.045 local terms energy: -114.597286 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -28.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -145.933306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.933306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.933306 (E_RNA) where: Base-Base interactions energy: -48.817 where: short stacking energy: -48.817 Base-Backbone interact. energy: -0.137 local terms energy: -96.979424 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -153.249730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.249730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.249730 (E_RNA) where: Base-Base interactions energy: -56.964 where: short stacking energy: -58.061 Base-Backbone interact. energy: -1.022 local terms energy: -95.264515 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -31.011 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -122.375121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.375121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.375121 (E_RNA) where: Base-Base interactions energy: -42.021 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.557 local terms energy: -79.797144 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -9.462 tors. eta vs tors. theta energy: -2.306 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: 1, replica: 3 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -439.747373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.747373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.747373 (E_RNA) where: Base-Base interactions energy: -288.481 where: short stacking energy: -137.023 Base-Backbone interact. energy: -0.195 local terms energy: -151.222385 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -419.151131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.151131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.151131 (E_RNA) where: Base-Base interactions energy: -276.373 where: short stacking energy: -106.623 Base-Backbone interact. energy: -2.125 local terms energy: -140.653321 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -419.767566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.767566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.767566 (E_RNA) where: Base-Base interactions energy: -277.860 where: short stacking energy: -123.160 Base-Backbone interact. energy: -0.597 local terms energy: -141.309763 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.797 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -15.802 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: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -360.870914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.870914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.870914 (E_RNA) where: Base-Base interactions energy: -229.238 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.288 local terms energy: -131.667503 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -354.734139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.734139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.734139 (E_RNA) where: Base-Base interactions energy: -232.953 where: short stacking energy: -94.909 Base-Backbone interact. energy: 0.576 local terms energy: -122.356697 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -25.952 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: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -329.868507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.868507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.868507 (E_RNA) where: Base-Base interactions energy: -213.837 where: short stacking energy: -101.010 Base-Backbone interact. energy: 3.674 local terms energy: -119.997129 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -25.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -265.048881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.048881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.048881 (E_RNA) where: Base-Base interactions energy: -159.859 where: short stacking energy: -79.084 Base-Backbone interact. energy: -0.273 local terms energy: -105.503018 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -154.868325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.868325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.868325 (E_RNA) where: Base-Base interactions energy: -69.156 where: short stacking energy: -66.814 Base-Backbone interact. energy: -0.267 local terms energy: -85.445378 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -14.960 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -14.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -157.328786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.328786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.328786 (E_RNA) where: Base-Base interactions energy: -69.604 where: short stacking energy: -48.566 Base-Backbone interact. energy: -0.436 local terms energy: -87.289295 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -134.134743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.134743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.134743 (E_RNA) where: Base-Base interactions energy: -38.496 where: short stacking energy: -32.177 Base-Backbone interact. energy: -0.374 local terms energy: -95.264483 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -24.892 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -429.723183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.723183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.723183 (E_RNA) where: Base-Base interactions energy: -284.788 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.454 local terms energy: -144.480794 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -34.480 flat angles P-C4'-P energy: -22.550 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: 2, replica: 8 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -420.739286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.739286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.739286 (E_RNA) where: Base-Base interactions energy: -282.223 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.702 local terms energy: -137.814681 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -30.134 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: 4 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -426.250725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.250725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.250725 (E_RNA) where: Base-Base interactions energy: -281.309 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.515 local terms energy: -144.426962 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -37.117 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: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -378.456412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.456412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.456412 (E_RNA) where: Base-Base interactions energy: -245.675 where: short stacking energy: -123.356 Base-Backbone interact. energy: -0.239 local terms energy: -135.475952 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -30.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.934 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -346.417515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.417515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.417515 (E_RNA) where: Base-Base interactions energy: -220.769 where: short stacking energy: -113.321 Base-Backbone interact. energy: -0.528 local terms energy: -125.120094 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -30.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -334.576616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.576616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.576616 (E_RNA) where: Base-Base interactions energy: -208.722 where: short stacking energy: -106.651 Base-Backbone interact. energy: -0.152 local terms energy: -125.702848 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -14.233 tors. eta vs tors. theta energy: -26.812 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: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -156.698417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.698417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.698417 (E_RNA) where: Base-Base interactions energy: -59.033 where: short stacking energy: -39.844 Base-Backbone interact. energy: -0.359 local terms energy: -97.305762 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -29.110 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -216.211520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.211520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.211520 (E_RNA) where: Base-Base interactions energy: -123.773 where: short stacking energy: -64.606 Base-Backbone interact. energy: -0.332 local terms energy: -95.569225 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -6.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.463 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -140.818605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.818605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.818605 (E_RNA) where: Base-Base interactions energy: -50.555 where: short stacking energy: -42.531 Base-Backbone interact. energy: -0.646 local terms energy: -89.617929 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: 4.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -163.158467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.158467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.158467 (E_RNA) where: Base-Base interactions energy: -76.809 where: short stacking energy: -55.268 Base-Backbone interact. energy: -0.691 local terms energy: -86.219813 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -5.752 tors. eta vs tors. theta energy: -6.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -443.739268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.739268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.739268 (E_RNA) where: Base-Base interactions energy: -299.624 where: short stacking energy: -124.282 Base-Backbone interact. energy: -0.184 local terms energy: -143.930534 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -34.192 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -30.833 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: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -435.924579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.924579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.924579 (E_RNA) where: Base-Base interactions energy: -294.153 where: short stacking energy: -119.498 Base-Backbone interact. energy: -2.184 local terms energy: -139.587068 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -32.044 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -28.616 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -419.639529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.639529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.639529 (E_RNA) where: Base-Base interactions energy: -289.698 where: short stacking energy: -136.833 Base-Backbone interact. energy: -1.242 local terms energy: -128.699385 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -396.839352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.839352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.839352 (E_RNA) where: Base-Base interactions energy: -256.296 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.369 local terms energy: -140.174065 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -31.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -362.470831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.470831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.470831 (E_RNA) where: Base-Base interactions energy: -233.155 where: short stacking energy: -122.563 Base-Backbone interact. energy: -0.364 local terms energy: -129.453747 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -33.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -299.709167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.709167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.709167 (E_RNA) where: Base-Base interactions energy: -177.150 where: short stacking energy: -82.726 Base-Backbone interact. energy: -0.268 local terms energy: -122.290950 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -24.527 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: 5 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -184.640744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.640744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.640744 (E_RNA) where: Base-Base interactions energy: -72.920 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.260 local terms energy: -111.460887 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -16.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -217.232753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.232753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.232753 (E_RNA) where: Base-Base interactions energy: -122.529 where: short stacking energy: -63.871 Base-Backbone interact. energy: -1.124 local terms energy: -93.579630 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -10.803 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: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -173.309535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.309535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.309535 (E_RNA) where: Base-Base interactions energy: -82.875 where: short stacking energy: -64.754 Base-Backbone interact. energy: 0.498 local terms energy: -93.688528 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -5.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.755 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -121.993561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.993561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.993561 (E_RNA) where: Base-Base interactions energy: -38.594 where: short stacking energy: -38.002 Base-Backbone interact. energy: 0.531 local terms energy: -83.930284 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: 4.318 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: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -447.025295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.025295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.025295 (E_RNA) where: Base-Base interactions energy: -295.983 where: short stacking energy: -135.712 Base-Backbone interact. energy: -0.061 local terms energy: -150.980594 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -424.949451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.949451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.949451 (E_RNA) where: Base-Base interactions energy: -286.122 where: short stacking energy: -115.656 Base-Backbone interact. energy: -0.805 local terms energy: -138.021554 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -28.661 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -414.919418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.919418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.919418 (E_RNA) where: Base-Base interactions energy: -266.036 where: short stacking energy: -143.082 Base-Backbone interact. energy: 1.744 local terms energy: -150.627431 where: bonds (distance) C4'-P energy: -33.587 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -32.543 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -38.599 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -394.084220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.084220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.084220 (E_RNA) where: Base-Base interactions energy: -257.833 where: short stacking energy: -118.295 Base-Backbone interact. energy: -0.097 local terms energy: -136.153902 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -31.154 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -32.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -351.536747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.536747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.536747 (E_RNA) where: Base-Base interactions energy: -227.369 where: short stacking energy: -107.969 Base-Backbone interact. energy: 1.124 local terms energy: -125.291550 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -28.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -296.692660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.692660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.692660 (E_RNA) where: Base-Base interactions energy: -183.792 where: short stacking energy: -82.851 Base-Backbone interact. energy: -2.138 local terms energy: -110.762670 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -17.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -228.224333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.224333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.224333 (E_RNA) where: Base-Base interactions energy: -133.748 where: short stacking energy: -62.661 Base-Backbone interact. energy: -0.535 local terms energy: -94.340714 where: bonds (distance) C4'-P energy: -13.885 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -175.437290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.437290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.437290 (E_RNA) where: Base-Base interactions energy: -88.053 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.352 local terms energy: -87.032637 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -6.045 tors. eta vs tors. theta energy: -6.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -141.811299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.811299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.811299 (E_RNA) where: Base-Base interactions energy: -52.915 where: short stacking energy: -36.447 Base-Backbone interact. energy: -1.667 local terms energy: -87.228778 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: 1.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -142.819547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.819547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.819547 (E_RNA) where: Base-Base interactions energy: -66.712 where: short stacking energy: -35.835 Base-Backbone interact. energy: -0.406 local terms energy: -75.701156 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -31.293 flat angles C4'-P-C4' energy: -17.595 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: 6.309 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -431.305738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.305738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.305738 (E_RNA) where: Base-Base interactions energy: -297.106 where: short stacking energy: -126.390 Base-Backbone interact. energy: -0.248 local terms energy: -133.951075 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -32.076 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: 4 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -406.361725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.361725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.361725 (E_RNA) where: Base-Base interactions energy: -265.132 where: short stacking energy: -131.349 Base-Backbone interact. energy: -0.378 local terms energy: -140.852088 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -398.058336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.058336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.058336 (E_RNA) where: Base-Base interactions energy: -277.987 where: short stacking energy: -112.094 Base-Backbone interact. energy: -1.141 local terms energy: -118.930619 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -14.763 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: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -376.095316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.095316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.095316 (E_RNA) where: Base-Base interactions energy: -242.538 where: short stacking energy: -110.972 Base-Backbone interact. energy: -0.460 local terms energy: -133.097160 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -335.168891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.168891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.168891 (E_RNA) where: Base-Base interactions energy: -213.001 where: short stacking energy: -105.373 Base-Backbone interact. energy: -0.824 local terms energy: -121.344139 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -254.451851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.451851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.451851 (E_RNA) where: Base-Base interactions energy: -141.592 where: short stacking energy: -85.939 Base-Backbone interact. energy: -0.937 local terms energy: -111.953398 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -20.218 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: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -267.839081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.839081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.839081 (E_RNA) where: Base-Base interactions energy: -150.559 where: short stacking energy: -85.818 Base-Backbone interact. energy: -0.497 local terms energy: -116.783562 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -31.343 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -152.083126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.083126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.083126 (E_RNA) where: Base-Base interactions energy: -56.207 where: short stacking energy: -49.906 Base-Backbone interact. energy: -0.347 local terms energy: -95.529241 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -165.180761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.180761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.180761 (E_RNA) where: Base-Base interactions energy: -87.714 where: short stacking energy: -49.883 Base-Backbone interact. energy: 0.462 local terms energy: -80.048110 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.119 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -146.343795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.343795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.343795 (E_RNA) where: Base-Base interactions energy: -65.637 where: short stacking energy: -34.683 Base-Backbone interact. energy: 1.940 local terms energy: -82.646200 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: 2.125 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: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -422.879686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.879686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.879686 (E_RNA) where: Base-Base interactions energy: -270.533 where: short stacking energy: -116.979 Base-Backbone interact. energy: -0.642 local terms energy: -151.705116 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -32.464 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: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -406.487029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.487029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.487029 (E_RNA) where: Base-Base interactions energy: -267.997 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.299 local terms energy: -138.191083 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -30.179 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: 3, replica: 8 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -409.537763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.537763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.537763 (E_RNA) where: Base-Base interactions energy: -291.410 where: short stacking energy: -120.980 Base-Backbone interact. energy: -0.531 local terms energy: -117.597397 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -360.386426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.386426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.386426 (E_RNA) where: Base-Base interactions energy: -243.786 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.571 local terms energy: -116.029419 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -23.707 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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -304.984648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.984648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.984648 (E_RNA) where: Base-Base interactions energy: -193.995 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.235 local terms energy: -111.608862 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -29.037 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -18.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.855 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -305.002556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.002556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.002556 (E_RNA) where: Base-Base interactions energy: -187.836 where: short stacking energy: -93.929 Base-Backbone interact. energy: -0.403 local terms energy: -121.361376 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -15.005 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: 4.598 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -252.947012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.947012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.947012 (E_RNA) where: Base-Base interactions energy: -155.758 where: short stacking energy: -75.118 Base-Backbone interact. energy: 1.184 local terms energy: -98.372382 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -27.195 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -159.927681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.927681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.927681 (E_RNA) where: Base-Base interactions energy: -62.783 where: short stacking energy: -53.508 Base-Backbone interact. energy: -0.176 local terms energy: -96.968704 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -31.303 flat angles C4'-P-C4' energy: -22.462 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -133.741128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.741128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.741128 (E_RNA) where: Base-Base interactions energy: -48.192 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.222 local terms energy: -85.327646 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -2.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -136.839519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.839519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.839519 (E_RNA) where: Base-Base interactions energy: -52.530 where: short stacking energy: -40.944 Base-Backbone interact. energy: 0.286 local terms energy: -84.956345 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -21.887 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: 0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -434.545593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.545593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.545593 (E_RNA) where: Base-Base interactions energy: -287.827 where: short stacking energy: -131.870 Base-Backbone interact. energy: -0.007 local terms energy: -146.711038 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -35.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -427.392799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.392799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.392799 (E_RNA) where: Base-Base interactions energy: -293.089 where: short stacking energy: -111.766 Base-Backbone interact. energy: -2.385 local terms energy: -131.917983 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -19.454 tors. eta vs tors. theta energy: -29.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -404.949318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.949318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.949318 (E_RNA) where: Base-Base interactions energy: -262.519 where: short stacking energy: -121.402 Base-Backbone interact. energy: -0.330 local terms energy: -142.099790 where: bonds (distance) C4'-P energy: -31.162 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -362.994993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.994993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.994993 (E_RNA) where: Base-Base interactions energy: -237.158 where: short stacking energy: -102.226 Base-Backbone interact. energy: -1.719 local terms energy: -124.117871 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -26.089 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -336.996365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.996365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.996365 (E_RNA) where: Base-Base interactions energy: -206.608 where: short stacking energy: -103.866 Base-Backbone interact. energy: 0.190 local terms energy: -130.578122 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -14.419 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: 6, replica: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -308.326357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.326357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.326357 (E_RNA) where: Base-Base interactions energy: -186.784 where: short stacking energy: -95.548 Base-Backbone interact. energy: -0.214 local terms energy: -122.239241 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -25.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.910 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -213.599537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.599537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.599537 (E_RNA) where: Base-Base interactions energy: -107.936 where: short stacking energy: -69.925 Base-Backbone interact. energy: -0.115 local terms energy: -105.548951 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -18.119 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: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -141.757325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.757325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.757325 (E_RNA) where: Base-Base interactions energy: -55.871 where: short stacking energy: -38.477 Base-Backbone interact. energy: 0.454 local terms energy: -86.339806 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: 0.695 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: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -130.652964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.652964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.652964 (E_RNA) where: Base-Base interactions energy: -43.965 where: short stacking energy: -44.590 Base-Backbone interact. energy: -0.620 local terms energy: -86.068091 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: 0.336 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: 10, replica: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -148.106479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.106479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.106479 (E_RNA) where: Base-Base interactions energy: -63.961 where: short stacking energy: -38.098 Base-Backbone interact. energy: -0.217 local terms energy: -83.927899 where: bonds (distance) C4'-P energy: -26.848 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -1.518 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: 1, replica: 8 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -446.181206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.181206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.181206 (E_RNA) where: Base-Base interactions energy: -287.373 where: short stacking energy: -111.349 Base-Backbone interact. energy: -2.418 local terms energy: -156.390560 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -36.580 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -429.260993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.260993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.260993 (E_RNA) where: Base-Base interactions energy: -280.888 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.726 local terms energy: -147.646800 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -32.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -447.297158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.297158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.297158 (E_RNA) where: Base-Base interactions energy: -295.771 where: short stacking energy: -141.625 Base-Backbone interact. energy: -0.842 local terms energy: -150.684222 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -32.057 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -40.099 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: 10 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -372.616499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.616499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.616499 (E_RNA) where: Base-Base interactions energy: -242.523 where: short stacking energy: -118.576 Base-Backbone interact. energy: -0.741 local terms energy: -129.351942 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -25.162 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: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -353.548560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.548560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.548560 (E_RNA) where: Base-Base interactions energy: -231.774 where: short stacking energy: -101.756 Base-Backbone interact. energy: -0.059 local terms energy: -121.715326 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -297.476945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.476945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.476945 (E_RNA) where: Base-Base interactions energy: -174.134 where: short stacking energy: -89.781 Base-Backbone interact. energy: -0.484 local terms energy: -122.859834 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -179.834934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.834934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.834934 (E_RNA) where: Base-Base interactions energy: -77.835 where: short stacking energy: -44.232 Base-Backbone interact. energy: -0.505 local terms energy: -101.494311 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -8.098 tors. eta vs tors. theta energy: -6.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -169.787000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.787000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.787000 (E_RNA) where: Base-Base interactions energy: -63.875 where: short stacking energy: -56.194 Base-Backbone interact. energy: 1.946 local terms energy: -107.857682 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -10.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -135.106218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.106218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.106218 (E_RNA) where: Base-Base interactions energy: -52.741 where: short stacking energy: -43.834 Base-Backbone interact. energy: -0.624 local terms energy: -81.741773 where: bonds (distance) C4'-P energy: -15.206 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -2.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -130.640206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.640206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.640206 (E_RNA) where: Base-Base interactions energy: -41.305 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.361 local terms energy: -88.974042 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -15.713 tors. eta vs tors. theta energy: 2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -439.060884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.060884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.060884 (E_RNA) where: Base-Base interactions energy: -291.743 where: short stacking energy: -121.225 Base-Backbone interact. energy: -2.559 local terms energy: -144.759481 where: bonds (distance) C4'-P energy: -31.846 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -32.095 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -440.712261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.712261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.712261 (E_RNA) where: Base-Base interactions energy: -293.268 where: short stacking energy: -134.444 Base-Backbone interact. energy: -0.466 local terms energy: -146.977877 where: bonds (distance) C4'-P energy: -30.345 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -413.091842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.091842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.091842 (E_RNA) where: Base-Base interactions energy: -273.097 where: short stacking energy: -126.050 Base-Backbone interact. energy: -0.244 local terms energy: -139.750685 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -366.222611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.222611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.222611 (E_RNA) where: Base-Base interactions energy: -235.931 where: short stacking energy: -105.811 Base-Backbone interact. energy: -0.626 local terms energy: -129.665779 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -26.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -359.828147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.828147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.828147 (E_RNA) where: Base-Base interactions energy: -229.950 where: short stacking energy: -115.420 Base-Backbone interact. energy: -0.032 local terms energy: -129.846412 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -28.562 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: 47 Temperature: 1.150000 Total energy: -299.244316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.244316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.244316 (E_RNA) where: Base-Base interactions energy: -190.163 where: short stacking energy: -96.763 Base-Backbone interact. energy: -0.171 local terms energy: -108.910428 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -28.262 flat angles P-C4'-P energy: -12.169 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: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -177.558643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.558643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.558643 (E_RNA) where: Base-Base interactions energy: -84.784 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.021 local terms energy: -92.753231 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -8.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -160.586571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.586571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.586571 (E_RNA) where: Base-Base interactions energy: -61.276 where: short stacking energy: -58.684 Base-Backbone interact. energy: 0.730 local terms energy: -100.040582 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -10.443 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: 5 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -140.654635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.654635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.654635 (E_RNA) where: Base-Base interactions energy: -53.347 where: short stacking energy: -46.168 Base-Backbone interact. energy: -1.119 local terms energy: -86.188488 where: bonds (distance) C4'-P energy: -9.922 bonds (distance) P-C4' energy: -30.049 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -138.987426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.987426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.987426 (E_RNA) where: Base-Base interactions energy: -56.781 where: short stacking energy: -36.345 Base-Backbone interact. energy: 0.630 local terms energy: -82.836588 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -24.891 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -459.632145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.632145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.632145 (E_RNA) where: Base-Base interactions energy: -307.022 where: short stacking energy: -139.714 Base-Backbone interact. energy: -0.723 local terms energy: -151.887486 where: bonds (distance) C4'-P energy: -27.761 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -40.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -429.927840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.927840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.927840 (E_RNA) where: Base-Base interactions energy: -297.718 where: short stacking energy: -117.334 Base-Backbone interact. energy: -3.300 local terms energy: -128.910076 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -25.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -379.166797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.166797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.166797 (E_RNA) where: Base-Base interactions energy: -256.784 where: short stacking energy: -119.269 Base-Backbone interact. energy: -0.257 local terms energy: -122.125603 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -29.913 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -376.256605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.256605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.256605 (E_RNA) where: Base-Base interactions energy: -245.961 where: short stacking energy: -111.416 Base-Backbone interact. energy: 0.991 local terms energy: -131.286877 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -24.863 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: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -322.586399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.586399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.586399 (E_RNA) where: Base-Base interactions energy: -217.608 where: short stacking energy: -107.521 Base-Backbone interact. energy: -2.269 local terms energy: -102.709474 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -2.487 tors. eta vs tors. theta energy: -26.653 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: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -283.410807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.410807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.410807 (E_RNA) where: Base-Base interactions energy: -169.052 where: short stacking energy: -67.538 Base-Backbone interact. energy: -0.298 local terms energy: -114.061401 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -187.044832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.044832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.044832 (E_RNA) where: Base-Base interactions energy: -97.782 where: short stacking energy: -54.238 Base-Backbone interact. energy: -1.903 local terms energy: -87.359772 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -33.242 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -178.310985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.310985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.310985 (E_RNA) where: Base-Base interactions energy: -94.240 where: short stacking energy: -48.201 Base-Backbone interact. energy: -0.834 local terms energy: -83.237409 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: 0.618 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: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -137.722283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.722283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.722283 (E_RNA) where: Base-Base interactions energy: -54.036 where: short stacking energy: -37.238 Base-Backbone interact. energy: -0.828 local terms energy: -82.858630 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -20.965 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: 1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -140.875214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.875214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.875214 (E_RNA) where: Base-Base interactions energy: -48.973 where: short stacking energy: -38.949 Base-Backbone interact. energy: 0.430 local terms energy: -92.332390 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -15.531 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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -452.023464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.023464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.023464 (E_RNA) where: Base-Base interactions energy: -300.682 where: short stacking energy: -140.609 Base-Backbone interact. energy: -0.984 local terms energy: -150.357373 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -37.827 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: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -375.849761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.849761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.849761 (E_RNA) where: Base-Base interactions energy: -240.452 where: short stacking energy: -115.924 Base-Backbone interact. energy: -0.350 local terms energy: -135.048192 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -20.723 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: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -421.429131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.429131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.429131 (E_RNA) where: Base-Base interactions energy: -290.887 where: short stacking energy: -118.839 Base-Backbone interact. energy: -1.331 local terms energy: -129.211003 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -26.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -369.275248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.275248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.275248 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -109.307 Base-Backbone interact. energy: -0.349 local terms energy: -133.379921 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.366 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -374.571849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.571849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.571849 (E_RNA) where: Base-Base interactions energy: -245.858 where: short stacking energy: -95.860 Base-Backbone interact. energy: -1.696 local terms energy: -127.018362 where: bonds (distance) C4'-P energy: -29.820 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -23.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -260.685120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.685120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.685120 (E_RNA) where: Base-Base interactions energy: -155.151 where: short stacking energy: -82.116 Base-Backbone interact. energy: -1.129 local terms energy: -104.405442 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -14.494 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: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -200.112714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.112714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.112714 (E_RNA) where: Base-Base interactions energy: -109.136 where: short stacking energy: -63.630 Base-Backbone interact. energy: -1.681 local terms energy: -89.295090 where: bonds (distance) C4'-P energy: -27.250 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -194.795972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.795972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.795972 (E_RNA) where: Base-Base interactions energy: -95.178 where: short stacking energy: -61.649 Base-Backbone interact. energy: 0.114 local terms energy: -99.731919 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -8.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -146.696619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.696619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.696619 (E_RNA) where: Base-Base interactions energy: -51.808 where: short stacking energy: -40.577 Base-Backbone interact. energy: -0.926 local terms energy: -93.961904 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: 1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -122.809644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.809644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.809644 (E_RNA) where: Base-Base interactions energy: -33.703 where: short stacking energy: -29.380 Base-Backbone interact. energy: 0.117 local terms energy: -89.223393 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: 1.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -445.693650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.693650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.693650 (E_RNA) where: Base-Base interactions energy: -293.253 where: short stacking energy: -130.928 Base-Backbone interact. energy: -0.361 local terms energy: -152.528498 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -32.647 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -408.374521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.374521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.374521 (E_RNA) where: Base-Base interactions energy: -258.829 where: short stacking energy: -129.382 Base-Backbone interact. energy: 0.051 local terms energy: -149.596744 where: bonds (distance) C4'-P energy: -32.209 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -401.578205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.578205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.578205 (E_RNA) where: Base-Base interactions energy: -274.702 where: short stacking energy: -95.572 Base-Backbone interact. energy: 1.137 local terms energy: -128.013309 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -337.065362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.065362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.065362 (E_RNA) where: Base-Base interactions energy: -205.208 where: short stacking energy: -93.322 Base-Backbone interact. energy: 0.313 local terms energy: -132.170931 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -24.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -369.131617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.131617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.131617 (E_RNA) where: Base-Base interactions energy: -246.757 where: short stacking energy: -97.723 Base-Backbone interact. energy: -0.344 local terms energy: -122.030491 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -18.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -329.354926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.354926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.354926 (E_RNA) where: Base-Base interactions energy: -212.332 where: short stacking energy: -97.877 Base-Backbone interact. energy: 0.540 local terms energy: -117.562723 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -22.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -194.659305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.659305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.659305 (E_RNA) where: Base-Base interactions energy: -99.305 where: short stacking energy: -80.303 Base-Backbone interact. energy: -0.547 local terms energy: -94.807887 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -200.358109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.358109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.358109 (E_RNA) where: Base-Base interactions energy: -116.318 where: short stacking energy: -61.000 Base-Backbone interact. energy: -0.915 local terms energy: -83.125531 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -15.668 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: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -168.532841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.532841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.532841 (E_RNA) where: Base-Base interactions energy: -95.433 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.899 local terms energy: -72.201060 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: 2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -208.667792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.667792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.667792 (E_RNA) where: Base-Base interactions energy: -104.296 where: short stacking energy: -57.648 Base-Backbone interact. energy: -1.191 local terms energy: -103.180550 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.931 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -10.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -453.586964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.586964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.586964 (E_RNA) where: Base-Base interactions energy: -312.636 where: short stacking energy: -145.076 Base-Backbone interact. energy: -0.867 local terms energy: -140.408007 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -399.799822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.799822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.799822 (E_RNA) where: Base-Base interactions energy: -262.034 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.925 local terms energy: -136.840810 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -33.051 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: 8 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -418.820301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.820301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.820301 (E_RNA) where: Base-Base interactions energy: -284.919 where: short stacking energy: -113.457 Base-Backbone interact. energy: -3.263 local terms energy: -130.638173 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -380.825527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.825527 (E_RNA) where: Base-Base interactions energy: -257.411 where: short stacking energy: -105.712 Base-Backbone interact. energy: 0.134 local terms energy: -123.548071 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -30.625 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -335.532514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.532514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.532514 (E_RNA) where: Base-Base interactions energy: -201.096 where: short stacking energy: -99.575 Base-Backbone interact. energy: -0.247 local terms energy: -134.188994 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -30.002 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: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -309.036050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.036050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.036050 (E_RNA) where: Base-Base interactions energy: -200.949 where: short stacking energy: -97.681 Base-Backbone interact. energy: -0.311 local terms energy: -107.776166 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -18.836 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: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -208.818307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.818307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.818307 (E_RNA) where: Base-Base interactions energy: -114.522 where: short stacking energy: -45.541 Base-Backbone interact. energy: -0.502 local terms energy: -93.795157 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -6.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -226.353035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.353035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.353035 (E_RNA) where: Base-Base interactions energy: -134.568 where: short stacking energy: -66.723 Base-Backbone interact. energy: -0.212 local terms energy: -91.573661 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -3.221 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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -206.197312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.197312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.197312 (E_RNA) where: Base-Base interactions energy: -116.960 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.528 local terms energy: -88.708864 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -20.631 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: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -196.830427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.830427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.830427 (E_RNA) where: Base-Base interactions energy: -110.719 where: short stacking energy: -48.473 Base-Backbone interact. energy: -0.069 local terms energy: -86.042908 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -448.777686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.777686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.777686 (E_RNA) where: Base-Base interactions energy: -298.518 where: short stacking energy: -137.690 Base-Backbone interact. energy: -0.171 local terms energy: -150.087986 where: bonds (distance) C4'-P energy: -27.133 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.437 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: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -409.406810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.406810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.406810 (E_RNA) where: Base-Base interactions energy: -272.597 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.133 local terms energy: -136.676491 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -409.684039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.684039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.684039 (E_RNA) where: Base-Base interactions energy: -286.646 where: short stacking energy: -118.191 Base-Backbone interact. energy: 2.239 local terms energy: -125.276820 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -415.857191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.857191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.857191 (E_RNA) where: Base-Base interactions energy: -282.091 where: short stacking energy: -114.094 Base-Backbone interact. energy: 0.311 local terms energy: -134.077409 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -30.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -331.513760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.513760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.513760 (E_RNA) where: Base-Base interactions energy: -221.249 where: short stacking energy: -108.595 Base-Backbone interact. energy: -0.206 local terms energy: -110.059146 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -26.952 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: 52 Temperature: 1.150000 Total energy: -275.163372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.163372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.163372 (E_RNA) where: Base-Base interactions energy: -165.599 where: short stacking energy: -94.451 Base-Backbone interact. energy: -0.125 local terms energy: -109.438466 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -313.414641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.414641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.414641 (E_RNA) where: Base-Base interactions energy: -206.725 where: short stacking energy: -83.710 Base-Backbone interact. energy: -0.188 local terms energy: -106.550534 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -21.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -165.744060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.744060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.744060 (E_RNA) where: Base-Base interactions energy: -80.332 where: short stacking energy: -45.747 Base-Backbone interact. energy: -1.814 local terms energy: -83.598312 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -15.230 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -191.744441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.744441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.744441 (E_RNA) where: Base-Base interactions energy: -103.140 where: short stacking energy: -64.558 Base-Backbone interact. energy: -0.897 local terms energy: -87.707838 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -2.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -182.210444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.210444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.210444 (E_RNA) where: Base-Base interactions energy: -102.441 where: short stacking energy: -63.245 Base-Backbone interact. energy: 1.965 local terms energy: -81.734429 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -450.473593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.473593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.473593 (E_RNA) where: Base-Base interactions energy: -300.730 where: short stacking energy: -138.861 Base-Backbone interact. energy: -0.015 local terms energy: -149.728404 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -35.086 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -410.641306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.641306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.641306 (E_RNA) where: Base-Base interactions energy: -277.952 where: short stacking energy: -121.163 Base-Backbone interact. energy: -0.061 local terms energy: -132.628465 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -29.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -411.684272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.684272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.684272 (E_RNA) where: Base-Base interactions energy: -277.586 where: short stacking energy: -112.808 Base-Backbone interact. energy: -1.641 local terms energy: -132.456847 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -28.943 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -434.512794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.512794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.512794 (E_RNA) where: Base-Base interactions energy: -287.248 where: short stacking energy: -119.546 Base-Backbone interact. energy: -1.847 local terms energy: -145.417609 where: bonds (distance) C4'-P energy: -31.233 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -328.214331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.214331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.214331 (E_RNA) where: Base-Base interactions energy: -195.156 where: short stacking energy: -100.999 Base-Backbone interact. energy: -0.924 local terms energy: -132.134326 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -343.205056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.205056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.205056 (E_RNA) where: Base-Base interactions energy: -246.363 where: short stacking energy: -107.782 Base-Backbone interact. energy: 5.134 local terms energy: -101.975618 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -18.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -232.831793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.831793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.831793 (E_RNA) where: Base-Base interactions energy: -133.275 where: short stacking energy: -65.987 Base-Backbone interact. energy: -0.445 local terms energy: -99.111951 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -21.747 tors. eta vs tors. theta energy: -5.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -221.447635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.447635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.447635 (E_RNA) where: Base-Base interactions energy: -120.986 where: short stacking energy: -75.783 Base-Backbone interact. energy: 0.579 local terms energy: -101.040751 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -163.451264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.451264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.451264 (E_RNA) where: Base-Base interactions energy: -82.504 where: short stacking energy: -48.513 Base-Backbone interact. energy: -0.275 local terms energy: -80.672607 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -3.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -177.947277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.947277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.947277 (E_RNA) where: Base-Base interactions energy: -96.567 where: short stacking energy: -55.534 Base-Backbone interact. energy: -0.586 local terms energy: -80.793911 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -7.399 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: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -448.246022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.246022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.246022 (E_RNA) where: Base-Base interactions energy: -294.014 where: short stacking energy: -137.685 Base-Backbone interact. energy: -0.611 local terms energy: -153.621320 where: bonds (distance) C4'-P energy: -30.482 bonds (distance) P-C4' energy: -32.492 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -39.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -409.980465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.980465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.980465 (E_RNA) where: Base-Base interactions energy: -273.244 where: short stacking energy: -124.554 Base-Backbone interact. energy: -0.872 local terms energy: -135.863984 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -32.178 flat angles C4'-P-C4' energy: -27.892 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -411.787178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.787178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.787178 (E_RNA) where: Base-Base interactions energy: -285.557 where: short stacking energy: -114.123 Base-Backbone interact. energy: -1.800 local terms energy: -124.429869 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -27.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -396.357339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.357339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.357339 (E_RNA) where: Base-Base interactions energy: -268.681 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.132 local terms energy: -127.544773 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -346.697322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.697322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.697322 (E_RNA) where: Base-Base interactions energy: -216.927 where: short stacking energy: -121.849 Base-Backbone interact. energy: -0.324 local terms energy: -129.446481 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -34.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -323.694479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.694479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.694479 (E_RNA) where: Base-Base interactions energy: -209.580 where: short stacking energy: -93.112 Base-Backbone interact. energy: -1.119 local terms energy: -112.995520 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -215.277315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.277315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.277315 (E_RNA) where: Base-Base interactions energy: -126.634 where: short stacking energy: -79.804 Base-Backbone interact. energy: 0.206 local terms energy: -88.849387 where: bonds (distance) C4'-P energy: -13.103 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -256.914873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.914873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.914873 (E_RNA) where: Base-Base interactions energy: -154.913 where: short stacking energy: -77.700 Base-Backbone interact. energy: -0.426 local terms energy: -101.575480 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -10.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -148.430458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.430458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.430458 (E_RNA) where: Base-Base interactions energy: -63.280 where: short stacking energy: -40.769 Base-Backbone interact. energy: 0.165 local terms energy: -85.315121 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -4.627 tors. eta vs tors. theta energy: -8.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -135.527560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.527560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.527560 (E_RNA) where: Base-Base interactions energy: -54.860 where: short stacking energy: -44.428 Base-Backbone interact. energy: -2.103 local terms energy: -78.707107 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: 5.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -455.128411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.128411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.128411 (E_RNA) where: Base-Base interactions energy: -313.008 where: short stacking energy: -137.611 Base-Backbone interact. energy: -0.045 local terms energy: -142.075106 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -36.707 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: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -435.029056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.029056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.029056 (E_RNA) where: Base-Base interactions energy: -297.884 where: short stacking energy: -119.266 Base-Backbone interact. energy: -0.922 local terms energy: -136.222906 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -409.560095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.560095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.560095 (E_RNA) where: Base-Base interactions energy: -279.639 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.725 local terms energy: -129.195886 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -35.114 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -391.654550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.654550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.654550 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -117.499 Base-Backbone interact. energy: -0.222 local terms energy: -129.878936 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -321.428603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.428603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.428603 (E_RNA) where: Base-Base interactions energy: -210.935 where: short stacking energy: -74.738 Base-Backbone interact. energy: -1.348 local terms energy: -109.146130 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -341.523536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.523536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.523536 (E_RNA) where: Base-Base interactions energy: -221.469 where: short stacking energy: -92.507 Base-Backbone interact. energy: 0.902 local terms energy: -120.956772 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -201.433447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.433447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.433447 (E_RNA) where: Base-Base interactions energy: -104.698 where: short stacking energy: -58.202 Base-Backbone interact. energy: -0.422 local terms energy: -96.313428 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -269.172336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.172336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.172336 (E_RNA) where: Base-Base interactions energy: -144.131 where: short stacking energy: -72.021 Base-Backbone interact. energy: 0.193 local terms energy: -125.625673 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -32.052 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -21.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -146.830072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.830072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.830072 (E_RNA) where: Base-Base interactions energy: -62.053 where: short stacking energy: -50.301 Base-Backbone interact. energy: -0.401 local terms energy: -84.376822 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -3.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -134.430563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.430563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.430563 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -45.208 Base-Backbone interact. energy: 1.053 local terms energy: -84.483897 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -7.297 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -446.561179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.561179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.561179 (E_RNA) where: Base-Base interactions energy: -313.444 where: short stacking energy: -106.492 Base-Backbone interact. energy: -1.688 local terms energy: -131.428832 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -35.262 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -444.534290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.534290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.534290 (E_RNA) where: Base-Base interactions energy: -298.236 where: short stacking energy: -143.784 Base-Backbone interact. energy: 0.284 local terms energy: -146.582508 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -37.263 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: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -413.214334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.214334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.214334 (E_RNA) where: Base-Base interactions energy: -272.862 where: short stacking energy: -114.388 Base-Backbone interact. energy: -0.045 local terms energy: -140.770679 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: -36.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -375.259575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.259575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.259575 (E_RNA) where: Base-Base interactions energy: -257.227 where: short stacking energy: -110.585 Base-Backbone interact. energy: 3.424 local terms energy: -121.456440 where: bonds (distance) C4'-P energy: -30.959 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -22.678 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: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -321.241345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.241345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.241345 (E_RNA) where: Base-Base interactions energy: -211.146 where: short stacking energy: -87.732 Base-Backbone interact. energy: -0.307 local terms energy: -109.788749 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -344.719747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.719747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.719747 (E_RNA) where: Base-Base interactions energy: -243.634 where: short stacking energy: -104.679 Base-Backbone interact. energy: -1.122 local terms energy: -99.963189 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -20.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -306.895065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.895065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.895065 (E_RNA) where: Base-Base interactions energy: -196.749 where: short stacking energy: -92.567 Base-Backbone interact. energy: -0.212 local terms energy: -110.628124 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -214.953720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.953720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.953720 (E_RNA) where: Base-Base interactions energy: -120.494 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.220 local terms energy: -94.239857 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -26.845 flat angles P-C4'-P energy: -10.100 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: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -161.811307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.811307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.811307 (E_RNA) where: Base-Base interactions energy: -68.907 where: short stacking energy: -54.428 Base-Backbone interact. energy: 4.057 local terms energy: -97.882348 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -15.185 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -135.521093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.521093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.521093 (E_RNA) where: Base-Base interactions energy: -57.731 where: short stacking energy: -39.229 Base-Backbone interact. energy: -0.195 local terms energy: -77.595505 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -2.809 tors. eta vs tors. theta energy: -2.721 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: 8 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -454.753711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.753711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.753711 (E_RNA) where: Base-Base interactions energy: -321.160 where: short stacking energy: -117.254 Base-Backbone interact. energy: -0.266 local terms energy: -133.328250 where: bonds (distance) C4'-P energy: -29.411 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -28.182 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: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -421.000926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.000926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.000926 (E_RNA) where: Base-Base interactions energy: -286.389 where: short stacking energy: -130.288 Base-Backbone interact. energy: -0.248 local terms energy: -134.363706 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -37.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -434.208940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.208940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.208940 (E_RNA) where: Base-Base interactions energy: -291.784 where: short stacking energy: -144.643 Base-Backbone interact. energy: 0.082 local terms energy: -142.506362 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -29.114 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -38.255 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: 57 Temperature: 1.050000 Total energy: -346.833767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.833767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.833767 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -111.177 Base-Backbone interact. energy: -0.285 local terms energy: -125.915940 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -30.108 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -373.707484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.707484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.707484 (E_RNA) where: Base-Base interactions energy: -259.557 where: short stacking energy: -119.346 Base-Backbone interact. energy: -0.373 local terms energy: -113.777205 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -30.441 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -319.213057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.213057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.213057 (E_RNA) where: Base-Base interactions energy: -203.072 where: short stacking energy: -94.901 Base-Backbone interact. energy: -0.501 local terms energy: -115.639707 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -18.383 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: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -276.935345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.935345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.935345 (E_RNA) where: Base-Base interactions energy: -169.102 where: short stacking energy: -89.088 Base-Backbone interact. energy: -0.103 local terms energy: -107.729912 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -15.029 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -199.428848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.428848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.428848 (E_RNA) where: Base-Base interactions energy: -104.379 where: short stacking energy: -50.814 Base-Backbone interact. energy: -0.681 local terms energy: -94.369288 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -4.393 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -153.660114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.660114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.660114 (E_RNA) where: Base-Base interactions energy: -79.346 where: short stacking energy: -59.583 Base-Backbone interact. energy: -0.375 local terms energy: -73.939137 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -29.616 flat angles C4'-P-C4' energy: -17.064 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: 4.607 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: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -139.163073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.163073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.163073 (E_RNA) where: Base-Base interactions energy: -66.126 where: short stacking energy: -42.881 Base-Backbone interact. energy: 2.521 local terms energy: -75.557679 where: bonds (distance) C4'-P energy: -19.211 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: 2.081 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: 1, replica: 8 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -474.870998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.870998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.870998 (E_RNA) where: Base-Base interactions energy: -329.034 where: short stacking energy: -116.881 Base-Backbone interact. energy: -1.644 local terms energy: -144.193467 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -430.476806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.476806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.476806 (E_RNA) where: Base-Base interactions energy: -286.721 where: short stacking energy: -135.578 Base-Backbone interact. energy: -0.532 local terms energy: -143.223324 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -418.525182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.525182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.525182 (E_RNA) where: Base-Base interactions energy: -277.532 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.095 local terms energy: -140.897807 where: bonds (distance) C4'-P energy: -32.444 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -31.054 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -35.363 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: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -354.019135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.019135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.019135 (E_RNA) where: Base-Base interactions energy: -212.996 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.206 local terms energy: -140.817334 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -35.429 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -349.824605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.824605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.824605 (E_RNA) where: Base-Base interactions energy: -245.064 where: short stacking energy: -101.444 Base-Backbone interact. energy: -0.556 local terms energy: -104.204968 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -330.155133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.155133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.155133 (E_RNA) where: Base-Base interactions energy: -212.390 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.524 local terms energy: -117.241345 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -269.381017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.381017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.381017 (E_RNA) where: Base-Base interactions energy: -160.823 where: short stacking energy: -90.159 Base-Backbone interact. energy: -0.962 local terms energy: -107.595333 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -22.690 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: 1 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -219.288071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.288071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.288071 (E_RNA) where: Base-Base interactions energy: -129.140 where: short stacking energy: -77.596 Base-Backbone interact. energy: 2.488 local terms energy: -92.635757 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -12.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -148.395320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.395320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.395320 (E_RNA) where: Base-Base interactions energy: -61.875 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.432 local terms energy: -86.087889 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -130.587893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.587893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.587893 (E_RNA) where: Base-Base interactions energy: -45.038 where: short stacking energy: -44.929 Base-Backbone interact. energy: -0.236 local terms energy: -87.744109 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -10.844 tors. eta vs tors. theta energy: -3.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.430 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -479.033836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.033836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.033836 (E_RNA) where: Base-Base interactions energy: -338.400 where: short stacking energy: -119.234 Base-Backbone interact. energy: -0.948 local terms energy: -139.686018 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -24.108 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: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -450.571980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.571980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.571980 (E_RNA) where: Base-Base interactions energy: -296.437 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.654 local terms energy: -153.480813 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -42.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -426.009383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.009383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.009383 (E_RNA) where: Base-Base interactions energy: -278.612 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.517 local terms energy: -146.984114 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -30.706 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -40.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -372.561300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.561300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.561300 (E_RNA) where: Base-Base interactions energy: -236.525 where: short stacking energy: -117.794 Base-Backbone interact. energy: -0.315 local terms energy: -135.720932 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -29.235 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: 5, replica: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -346.969362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.969362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.969362 (E_RNA) where: Base-Base interactions energy: -221.356 where: short stacking energy: -119.132 Base-Backbone interact. energy: -0.444 local terms energy: -125.168952 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -28.139 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -305.861211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.861211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.861211 (E_RNA) where: Base-Base interactions energy: -190.930 where: short stacking energy: -95.155 Base-Backbone interact. energy: -0.135 local terms energy: -114.796588 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -18.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -267.674766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.674766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.674766 (E_RNA) where: Base-Base interactions energy: -157.585 where: short stacking energy: -78.791 Base-Backbone interact. energy: -0.177 local terms energy: -110.074344 where: bonds (distance) C4'-P energy: -24.364 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -19.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -219.414118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.414118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.414118 (E_RNA) where: Base-Base interactions energy: -122.417 where: short stacking energy: -71.430 Base-Backbone interact. energy: -0.430 local terms energy: -96.567003 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -142.030313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.030313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.030313 (E_RNA) where: Base-Base interactions energy: -66.381 where: short stacking energy: -53.656 Base-Backbone interact. energy: 0.157 local terms energy: -75.841226 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -136.827073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.827073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.827073 (E_RNA) where: Base-Base interactions energy: -59.538 where: short stacking energy: -29.511 Base-Backbone interact. energy: -0.688 local terms energy: -76.600744 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: 9.226 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: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -439.877660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.877660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.877660 (E_RNA) where: Base-Base interactions energy: -301.543 where: short stacking energy: -137.587 Base-Backbone interact. energy: -0.514 local terms energy: -137.820302 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -40.882 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: 2, replica: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -448.221479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.221479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.221479 (E_RNA) where: Base-Base interactions energy: -321.184 where: short stacking energy: -112.800 Base-Backbone interact. energy: 0.937 local terms energy: -127.975249 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -24.892 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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -436.669387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.669387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.669387 (E_RNA) where: Base-Base interactions energy: -291.410 where: short stacking energy: -130.377 Base-Backbone interact. energy: -1.089 local terms energy: -144.170196 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -34.670 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -388.119327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.119327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.119327 (E_RNA) where: Base-Base interactions energy: -267.106 where: short stacking energy: -109.526 Base-Backbone interact. energy: 0.570 local terms energy: -121.583051 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -25.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -320.901075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.901075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.901075 (E_RNA) where: Base-Base interactions energy: -219.568 where: short stacking energy: -87.220 Base-Backbone interact. energy: -1.082 local terms energy: -100.250882 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -21.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -330.248465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.248465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.248465 (E_RNA) where: Base-Base interactions energy: -204.974 where: short stacking energy: -103.946 Base-Backbone interact. energy: -0.188 local terms energy: -125.087093 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -23.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -288.077137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.077137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.077137 (E_RNA) where: Base-Base interactions energy: -171.228 where: short stacking energy: -98.008 Base-Backbone interact. energy: -1.491 local terms energy: -115.690390 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -224.831355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.831355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.831355 (E_RNA) where: Base-Base interactions energy: -127.291 where: short stacking energy: -56.567 Base-Backbone interact. energy: 0.040 local terms energy: -98.685697 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -136.656439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.656439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.656439 (E_RNA) where: Base-Base interactions energy: -57.592 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.531 local terms energy: -79.640589 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -128.341522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.341522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.341522 (E_RNA) where: Base-Base interactions energy: -50.671 where: short stacking energy: -44.027 Base-Backbone interact. energy: -1.359 local terms energy: -76.312305 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -21.137 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -2.416 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: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -439.859920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.859920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.859920 (E_RNA) where: Base-Base interactions energy: -297.323 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.122 local terms energy: -142.414066 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -35.691 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -437.409454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.409454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.409454 (E_RNA) where: Base-Base interactions energy: -297.202 where: short stacking energy: -118.660 Base-Backbone interact. energy: -0.889 local terms energy: -139.318147 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -34.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -443.275663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.275663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.275663 (E_RNA) where: Base-Base interactions energy: -307.568 where: short stacking energy: -113.788 Base-Backbone interact. energy: -1.620 local terms energy: -134.087283 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -29.014 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -20.830 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -404.707480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.707480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.707480 (E_RNA) where: Base-Base interactions energy: -287.076 where: short stacking energy: -125.131 Base-Backbone interact. energy: -0.983 local terms energy: -116.648807 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -20.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -321.425022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.425022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.425022 (E_RNA) where: Base-Base interactions energy: -198.879 where: short stacking energy: -94.833 Base-Backbone interact. energy: -0.499 local terms energy: -122.047549 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -22.353 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: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -327.592137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.592137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.592137 (E_RNA) where: Base-Base interactions energy: -219.534 where: short stacking energy: -106.325 Base-Backbone interact. energy: -0.183 local terms energy: -107.874896 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -293.587469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.587469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.587469 (E_RNA) where: Base-Base interactions energy: -191.615 where: short stacking energy: -100.720 Base-Backbone interact. energy: -0.431 local terms energy: -101.541981 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -212.276938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.276938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.276938 (E_RNA) where: Base-Base interactions energy: -106.189 where: short stacking energy: -64.007 Base-Backbone interact. energy: -0.172 local terms energy: -105.916559 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -11.148 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: 61 Temperature: 1.300000 Total energy: -152.092299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.092299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.092299 (E_RNA) where: Base-Base interactions energy: -57.815 where: short stacking energy: -45.185 Base-Backbone interact. energy: -1.267 local terms energy: -93.010095 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -132.240350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.240350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.240350 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -35.843 Base-Backbone interact. energy: -0.740 local terms energy: -85.920869 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -452.872050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.872050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.872050 (E_RNA) where: Base-Base interactions energy: -300.507 where: short stacking energy: -131.897 Base-Backbone interact. energy: -0.197 local terms energy: -152.167568 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -437.013649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.013649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.013649 (E_RNA) where: Base-Base interactions energy: -292.535 where: short stacking energy: -139.157 Base-Backbone interact. energy: -0.241 local terms energy: -144.237615 where: bonds (distance) C4'-P energy: -21.856 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -39.569 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: 8 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -435.601288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.601288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.601288 (E_RNA) where: Base-Base interactions energy: -300.192 where: short stacking energy: -114.180 Base-Backbone interact. energy: -1.192 local terms energy: -134.217085 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -31.523 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -419.497093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.497093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.497093 (E_RNA) where: Base-Base interactions energy: -296.062 where: short stacking energy: -126.760 Base-Backbone interact. energy: -0.292 local terms energy: -123.143576 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -326.511754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.511754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.511754 (E_RNA) where: Base-Base interactions energy: -207.180 where: short stacking energy: -100.228 Base-Backbone interact. energy: -1.292 local terms energy: -118.040108 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -323.597180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.597180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.597180 (E_RNA) where: Base-Base interactions energy: -212.992 where: short stacking energy: -111.009 Base-Backbone interact. energy: -0.309 local terms energy: -110.295718 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -14.691 tors. eta vs tors. theta energy: -30.568 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: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -306.796534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.796534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.796534 (E_RNA) where: Base-Base interactions energy: -184.798 where: short stacking energy: -108.926 Base-Backbone interact. energy: -0.796 local terms energy: -121.203056 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -26.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -218.706510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.706510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.706510 (E_RNA) where: Base-Base interactions energy: -111.559 where: short stacking energy: -65.387 Base-Backbone interact. energy: -1.604 local terms energy: -105.543262 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -6.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -142.635294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.635294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.635294 (E_RNA) where: Base-Base interactions energy: -70.604 where: short stacking energy: -36.339 Base-Backbone interact. energy: -0.933 local terms energy: -71.098740 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -7.900 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -123.694169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.694169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.694169 (E_RNA) where: Base-Base interactions energy: -46.284 where: short stacking energy: -39.290 Base-Backbone interact. energy: 0.089 local terms energy: -77.499203 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -7.293 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: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -453.364501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.364501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.364501 (E_RNA) where: Base-Base interactions energy: -300.763 where: short stacking energy: -139.407 Base-Backbone interact. energy: -0.657 local terms energy: -151.944856 where: bonds (distance) C4'-P energy: -26.426 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -40.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -437.744474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.744474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.744474 (E_RNA) where: Base-Base interactions energy: -295.082 where: short stacking energy: -114.527 Base-Backbone interact. energy: -1.031 local terms energy: -141.631269 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -451.146413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.146413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.146413 (E_RNA) where: Base-Base interactions energy: -290.981 where: short stacking energy: -132.372 Base-Backbone interact. energy: -0.254 local terms energy: -159.911252 where: bonds (distance) C4'-P energy: -31.856 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -22.337 tors. eta vs tors. theta energy: -40.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -396.081527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.081527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.081527 (E_RNA) where: Base-Base interactions energy: -272.295 where: short stacking energy: -110.401 Base-Backbone interact. energy: -1.119 local terms energy: -122.667287 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -28.905 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -23.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -335.234746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.234746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.234746 (E_RNA) where: Base-Base interactions energy: -200.111 where: short stacking energy: -99.575 Base-Backbone interact. energy: -0.324 local terms energy: -134.800268 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -30.349 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: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -304.942456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.942456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.942456 (E_RNA) where: Base-Base interactions energy: -190.307 where: short stacking energy: -85.302 Base-Backbone interact. energy: 0.131 local terms energy: -114.766653 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -26.000 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -285.526346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.526346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.526346 (E_RNA) where: Base-Base interactions energy: -192.926 where: short stacking energy: -83.560 Base-Backbone interact. energy: 4.178 local terms energy: -96.777602 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -11.493 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: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -218.609496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.609496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.609496 (E_RNA) where: Base-Base interactions energy: -125.789 where: short stacking energy: -69.522 Base-Backbone interact. energy: -0.724 local terms energy: -92.095604 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -7.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -160.388609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.388609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.388609 (E_RNA) where: Base-Base interactions energy: -67.517 where: short stacking energy: -35.755 Base-Backbone interact. energy: -1.029 local terms energy: -91.843079 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -1.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -173.219956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.219956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.219956 (E_RNA) where: Base-Base interactions energy: -85.425 where: short stacking energy: -54.615 Base-Backbone interact. energy: 0.462 local terms energy: -88.555656 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -4.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -457.456595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.456595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.456595 (E_RNA) where: Base-Base interactions energy: -304.727 where: short stacking energy: -144.008 Base-Backbone interact. energy: -0.238 local terms energy: -152.491829 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -33.869 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -441.861468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.861468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.861468 (E_RNA) where: Base-Base interactions energy: -311.565 where: short stacking energy: -116.572 Base-Backbone interact. energy: 0.089 local terms energy: -130.384742 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -421.110422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.110422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.110422 (E_RNA) where: Base-Base interactions energy: -291.449 where: short stacking energy: -128.209 Base-Backbone interact. energy: -1.827 local terms energy: -127.834460 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -404.799891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.799891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.799891 (E_RNA) where: Base-Base interactions energy: -277.479 where: short stacking energy: -110.666 Base-Backbone interact. energy: -1.216 local terms energy: -126.105016 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -25.994 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: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -334.762624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.762624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.762624 (E_RNA) where: Base-Base interactions energy: -200.033 where: short stacking energy: -109.304 Base-Backbone interact. energy: -0.087 local terms energy: -134.642477 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -30.083 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: 6, replica: 3 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -319.425872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.425872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.425872 (E_RNA) where: Base-Base interactions energy: -195.894 where: short stacking energy: -109.102 Base-Backbone interact. energy: -0.419 local terms energy: -124.641438 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -20.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -306.642496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.642496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.642496 (E_RNA) where: Base-Base interactions energy: -209.528 where: short stacking energy: -85.475 Base-Backbone interact. energy: 2.522 local terms energy: -99.636214 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -236.800605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.800605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.800605 (E_RNA) where: Base-Base interactions energy: -129.369 where: short stacking energy: -61.607 Base-Backbone interact. energy: -1.048 local terms energy: -106.383447 where: bonds (distance) C4'-P energy: -22.444 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -7.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -200.895361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.895361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.895361 (E_RNA) where: Base-Base interactions energy: -106.727 where: short stacking energy: -65.135 Base-Backbone interact. energy: -0.406 local terms energy: -93.762302 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -7.138 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: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -164.763424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.763424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.763424 (E_RNA) where: Base-Base interactions energy: -75.893 where: short stacking energy: -44.956 Base-Backbone interact. energy: -0.159 local terms energy: -88.711559 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -445.542502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.542502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.542502 (E_RNA) where: Base-Base interactions energy: -292.665 where: short stacking energy: -127.015 Base-Backbone interact. energy: -0.031 local terms energy: -152.846327 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -24.619 tors. eta vs tors. theta energy: -40.011 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: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -431.164673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.164673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.164673 (E_RNA) where: Base-Base interactions energy: -297.292 where: short stacking energy: -117.172 Base-Backbone interact. energy: -0.771 local terms energy: -135.792454 where: bonds (distance) C4'-P energy: -26.074 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -30.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.691 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -422.983183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.983183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.983183 (E_RNA) where: Base-Base interactions energy: -301.335 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.904 local terms energy: -120.744194 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -29.526 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -30.955 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -407.828933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.828933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.828933 (E_RNA) where: Base-Base interactions energy: -275.352 where: short stacking energy: -115.375 Base-Backbone interact. energy: -0.574 local terms energy: -131.903000 where: bonds (distance) C4'-P energy: -28.875 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -27.961 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: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -319.862698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.862698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.862698 (E_RNA) where: Base-Base interactions energy: -201.391 where: short stacking energy: -102.188 Base-Backbone interact. energy: -0.722 local terms energy: -117.749591 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -363.975415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.975415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.975415 (E_RNA) where: Base-Base interactions energy: -244.785 where: short stacking energy: -94.984 Base-Backbone interact. energy: -0.912 local terms energy: -118.277956 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.953 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -293.531869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.531869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.531869 (E_RNA) where: Base-Base interactions energy: -186.554 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.106 local terms energy: -106.871337 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -18.042 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: 8, replica: 1 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -268.802036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.802036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.802036 (E_RNA) where: Base-Base interactions energy: -165.902 where: short stacking energy: -69.644 Base-Backbone interact. energy: 0.162 local terms energy: -103.062620 where: bonds (distance) C4'-P energy: -29.691 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -12.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -189.036810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.036810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.036810 (E_RNA) where: Base-Base interactions energy: -97.594 where: short stacking energy: -51.581 Base-Backbone interact. energy: -0.519 local terms energy: -90.923782 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -23.684 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: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -136.714723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.714723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.714723 (E_RNA) where: Base-Base interactions energy: -47.586 where: short stacking energy: -41.702 Base-Backbone interact. energy: -1.133 local terms energy: -87.995354 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: -4.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -443.327530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.327530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.327530 (E_RNA) where: Base-Base interactions energy: -294.712 where: short stacking energy: -137.702 Base-Backbone interact. energy: -0.134 local terms energy: -148.481953 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -33.558 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -437.459660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.459660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.459660 (E_RNA) where: Base-Base interactions energy: -292.172 where: short stacking energy: -138.085 Base-Backbone interact. energy: -1.223 local terms energy: -144.230643 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -24.182 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -417.173397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.173397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.173397 (E_RNA) where: Base-Base interactions energy: -277.348 where: short stacking energy: -121.010 Base-Backbone interact. energy: -1.080 local terms energy: -138.745536 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -30.755 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -419.620437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.620437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.620437 (E_RNA) where: Base-Base interactions energy: -297.812 where: short stacking energy: -118.472 Base-Backbone interact. energy: 0.948 local terms energy: -122.756364 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -31.876 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: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -365.677231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.677231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.677231 (E_RNA) where: Base-Base interactions energy: -257.919 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.343 local terms energy: -107.415091 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -17.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -317.446649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.446649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.446649 (E_RNA) where: Base-Base interactions energy: -197.229 where: short stacking energy: -99.026 Base-Backbone interact. energy: -0.162 local terms energy: -120.055146 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -27.651 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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -280.504345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.504345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.504345 (E_RNA) where: Base-Base interactions energy: -171.641 where: short stacking energy: -85.554 Base-Backbone interact. energy: 1.788 local terms energy: -110.651226 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -18.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -272.506961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.506961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.506961 (E_RNA) where: Base-Base interactions energy: -179.286 where: short stacking energy: -88.892 Base-Backbone interact. energy: 1.632 local terms energy: -94.852234 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -16.109 tors. eta vs tors. theta energy: -15.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -137.242967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.242967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.242967 (E_RNA) where: Base-Base interactions energy: -57.394 where: short stacking energy: -46.818 Base-Backbone interact. energy: -0.294 local terms energy: -80.021157 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: 2.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -154.298188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.298188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.298188 (E_RNA) where: Base-Base interactions energy: -80.525 where: short stacking energy: -43.327 Base-Backbone interact. energy: -0.465 local terms energy: -73.308161 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: 8.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -446.390499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.390499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.390499 (E_RNA) where: Base-Base interactions energy: -302.659 where: short stacking energy: -132.679 Base-Backbone interact. energy: -0.011 local terms energy: -143.720753 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -433.138912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.138912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.138912 (E_RNA) where: Base-Base interactions energy: -290.502 where: short stacking energy: -132.308 Base-Backbone interact. energy: -0.084 local terms energy: -143.651020 where: bonds (distance) C4'-P energy: -34.758 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -23.357 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -424.417516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.417516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.417516 (E_RNA) where: Base-Base interactions energy: -281.501 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.241 local terms energy: -142.675404 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -432.308685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.308685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.308685 (E_RNA) where: Base-Base interactions energy: -295.544 where: short stacking energy: -123.649 Base-Backbone interact. energy: -0.163 local terms energy: -136.601456 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -40.426 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: 6 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -382.114343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.114343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.114343 (E_RNA) where: Base-Base interactions energy: -260.522 where: short stacking energy: -103.570 Base-Backbone interact. energy: -0.616 local terms energy: -120.976063 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -32.031 flat angles P-C4'-P energy: -8.256 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: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -290.419773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.419773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.419773 (E_RNA) where: Base-Base interactions energy: -183.024 where: short stacking energy: -78.068 Base-Backbone interact. energy: -1.196 local terms energy: -106.200091 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -12.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -272.979943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.979943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.979943 (E_RNA) where: Base-Base interactions energy: -150.669 where: short stacking energy: -76.805 Base-Backbone interact. energy: -0.877 local terms energy: -121.433604 where: bonds (distance) C4'-P energy: -30.085 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -18.768 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: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -156.961379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.961379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.961379 (E_RNA) where: Base-Base interactions energy: -62.320 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.366 local terms energy: -94.275657 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -28.781 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -7.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -243.961103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.961103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.961103 (E_RNA) where: Base-Base interactions energy: -144.304 where: short stacking energy: -69.280 Base-Backbone interact. energy: -0.566 local terms energy: -99.091021 where: bonds (distance) C4'-P energy: -25.354 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -9.572 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: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -131.284552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.284552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.284552 (E_RNA) where: Base-Base interactions energy: -60.690 where: short stacking energy: -47.696 Base-Backbone interact. energy: -0.557 local terms energy: -70.036907 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -6.742 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -450.060637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.060637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.060637 (E_RNA) where: Base-Base interactions energy: -304.022 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.108 local terms energy: -145.930402 where: bonds (distance) C4'-P energy: -29.188 bonds (distance) P-C4' energy: -31.047 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -34.851 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: 5 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -441.258631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.258631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.258631 (E_RNA) where: Base-Base interactions energy: -295.806 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.309 local terms energy: -145.144277 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -35.397 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: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -420.237072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.237072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.237072 (E_RNA) where: Base-Base interactions energy: -281.870 where: short stacking energy: -131.100 Base-Backbone interact. energy: -0.120 local terms energy: -140.527944 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -423.651103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.651103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.651103 (E_RNA) where: Base-Base interactions energy: -299.922 where: short stacking energy: -111.589 Base-Backbone interact. energy: -0.819 local terms energy: -122.910039 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -28.153 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: 68 Temperature: 1.100000 Total energy: -368.579554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.579554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.579554 (E_RNA) where: Base-Base interactions energy: -232.165 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.143 local terms energy: -136.270873 where: bonds (distance) C4'-P energy: -33.992 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -297.699225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.699225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.699225 (E_RNA) where: Base-Base interactions energy: -189.519 where: short stacking energy: -75.316 Base-Backbone interact. energy: 0.128 local terms energy: -108.308345 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -34.762 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -7.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -274.701408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.701408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.701408 (E_RNA) where: Base-Base interactions energy: -178.088 where: short stacking energy: -86.542 Base-Backbone interact. energy: -0.785 local terms energy: -95.828682 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -16.023 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -146.311818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.311818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.311818 (E_RNA) where: Base-Base interactions energy: -50.563 where: short stacking energy: -41.428 Base-Backbone interact. energy: -0.929 local terms energy: -94.820119 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: 6.258 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: 1 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -256.648577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.648577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.648577 (E_RNA) where: Base-Base interactions energy: -173.936 where: short stacking energy: -65.945 Base-Backbone interact. energy: 2.540 local terms energy: -85.252305 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -8.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -127.536813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.536813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.536813 (E_RNA) where: Base-Base interactions energy: -52.819 where: short stacking energy: -37.291 Base-Backbone interact. energy: 1.139 local terms energy: -76.214701 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: 3.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -454.346647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.346647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.346647 (E_RNA) where: Base-Base interactions energy: -309.244 where: short stacking energy: -145.914 Base-Backbone interact. energy: -0.060 local terms energy: -145.043175 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -427.333366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.333366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.333366 (E_RNA) where: Base-Base interactions energy: -294.695 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.406 local terms energy: -132.232936 where: bonds (distance) C4'-P energy: -29.286 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -26.261 flat angles P-C4'-P energy: -18.455 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: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -420.790847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.790847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.790847 (E_RNA) where: Base-Base interactions energy: -287.985 where: short stacking energy: -134.189 Base-Backbone interact. energy: 0.157 local terms energy: -132.962355 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -30.596 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: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -428.364954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.364954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.364954 (E_RNA) where: Base-Base interactions energy: -302.989 where: short stacking energy: -112.328 Base-Backbone interact. energy: -0.774 local terms energy: -124.601848 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -28.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -374.169778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.169778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.169778 (E_RNA) where: Base-Base interactions energy: -246.486 where: short stacking energy: -110.044 Base-Backbone interact. energy: 0.646 local terms energy: -128.329472 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -313.952345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.952345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.952345 (E_RNA) where: Base-Base interactions energy: -208.515 where: short stacking energy: -93.719 Base-Backbone interact. energy: 0.031 local terms energy: -105.467995 where: bonds (distance) C4'-P energy: -31.795 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -252.981632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.981632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.981632 (E_RNA) where: Base-Base interactions energy: -146.819 where: short stacking energy: -73.326 Base-Backbone interact. energy: 0.269 local terms energy: -106.431281 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -15.292 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -261.649339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.649339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.649339 (E_RNA) where: Base-Base interactions energy: -163.938 where: short stacking energy: -78.090 Base-Backbone interact. energy: -1.136 local terms energy: -96.575693 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -12.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -148.193263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.193263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.193263 (E_RNA) where: Base-Base interactions energy: -59.385 where: short stacking energy: -55.413 Base-Backbone interact. energy: -1.140 local terms energy: -88.213014 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -10.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -133.559836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.559836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.559836 (E_RNA) where: Base-Base interactions energy: -42.844 where: short stacking energy: -37.294 Base-Backbone interact. energy: -0.239 local terms energy: -90.476924 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -456.717592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.717592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.717592 (E_RNA) where: Base-Base interactions energy: -311.798 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.238 local terms energy: -144.681140 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -21.812 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: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -423.086420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.086420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.086420 (E_RNA) where: Base-Base interactions energy: -290.369 where: short stacking energy: -111.591 Base-Backbone interact. energy: -0.429 local terms energy: -132.288396 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -407.263972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.263972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.263972 (E_RNA) where: Base-Base interactions energy: -277.276 where: short stacking energy: -118.023 Base-Backbone interact. energy: -1.249 local terms energy: -128.739139 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -396.975030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.975030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.975030 (E_RNA) where: Base-Base interactions energy: -269.955 where: short stacking energy: -106.573 Base-Backbone interact. energy: 3.170 local terms energy: -130.190391 where: bonds (distance) C4'-P energy: -24.683 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -27.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -368.038101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.038101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.038101 (E_RNA) where: Base-Base interactions energy: -257.847 where: short stacking energy: -118.581 Base-Backbone interact. energy: 1.781 local terms energy: -111.972685 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -301.971679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.971679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.971679 (E_RNA) where: Base-Base interactions energy: -197.674 where: short stacking energy: -87.970 Base-Backbone interact. energy: -1.223 local terms energy: -103.075272 where: bonds (distance) C4'-P energy: -23.382 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -272.068169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.068169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.068169 (E_RNA) where: Base-Base interactions energy: -166.967 where: short stacking energy: -73.244 Base-Backbone interact. energy: -0.728 local terms energy: -104.373394 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -27.576 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -15.990 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: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -233.752930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.752930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.752930 (E_RNA) where: Base-Base interactions energy: -120.732 where: short stacking energy: -84.512 Base-Backbone interact. energy: 0.013 local terms energy: -113.033772 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -161.376122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.376122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.376122 (E_RNA) where: Base-Base interactions energy: -71.020 where: short stacking energy: -53.021 Base-Backbone interact. energy: -0.251 local terms energy: -90.105279 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -11.308 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: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -125.439024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.439024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.439024 (E_RNA) where: Base-Base interactions energy: -49.204 where: short stacking energy: -30.665 Base-Backbone interact. energy: -0.078 local terms energy: -76.444386 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: 4.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -460.678336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.678336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.678336 (E_RNA) where: Base-Base interactions energy: -313.435 where: short stacking energy: -146.454 Base-Backbone interact. energy: 0.091 local terms energy: -147.334469 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -36.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -458.042288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.042288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.042288 (E_RNA) where: Base-Base interactions energy: -315.425 where: short stacking energy: -121.185 Base-Backbone interact. energy: -1.507 local terms energy: -141.110123 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -29.804 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: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -410.342225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.342225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.342225 (E_RNA) where: Base-Base interactions energy: -286.363 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.681 local terms energy: -123.298053 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -403.446490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.446490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.446490 (E_RNA) where: Base-Base interactions energy: -278.119 where: short stacking energy: -124.466 Base-Backbone interact. energy: -1.612 local terms energy: -124.010854 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -23.147 flat angles C4'-P-C4' energy: -21.581 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -377.637308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.637308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.637308 (E_RNA) where: Base-Base interactions energy: -270.699 where: short stacking energy: -111.667 Base-Backbone interact. energy: -1.943 local terms energy: -104.995039 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -19.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -297.448962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.448962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.448962 (E_RNA) where: Base-Base interactions energy: -190.247 where: short stacking energy: -91.113 Base-Backbone interact. energy: 0.472 local terms energy: -107.674273 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -21.170 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: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -287.207041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.207041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.207041 (E_RNA) where: Base-Base interactions energy: -187.109 where: short stacking energy: -89.180 Base-Backbone interact. energy: -0.843 local terms energy: -100.034892 where: bonds (distance) C4'-P energy: -29.822 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -267.248697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.248697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.248697 (E_RNA) where: Base-Base interactions energy: -156.692 where: short stacking energy: -91.029 Base-Backbone interact. energy: -0.321 local terms energy: -110.236369 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -127.171150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.171150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.171150 (E_RNA) where: Base-Base interactions energy: -38.660 where: short stacking energy: -31.856 Base-Backbone interact. energy: -0.366 local terms energy: -92.229613 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: 9.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.084 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -116.617430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.617430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.617430 (E_RNA) where: Base-Base interactions energy: -27.321 where: short stacking energy: -17.940 Base-Backbone interact. energy: -0.959 local terms energy: -89.011387 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: 7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -449.138141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.138141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.138141 (E_RNA) where: Base-Base interactions energy: -309.280 where: short stacking energy: -142.384 Base-Backbone interact. energy: -0.250 local terms energy: -140.535486 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -19.483 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: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -446.885609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.885609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.885609 (E_RNA) where: Base-Base interactions energy: -313.691 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.695 local terms energy: -132.499277 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -22.681 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -411.410523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.410523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.410523 (E_RNA) where: Base-Base interactions energy: -279.537 where: short stacking energy: -115.071 Base-Backbone interact. energy: -0.917 local terms energy: -130.956691 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -26.624 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: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -422.816487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.816487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.816487 (E_RNA) where: Base-Base interactions energy: -284.199 where: short stacking energy: -115.421 Base-Backbone interact. energy: -0.409 local terms energy: -138.208268 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -32.160 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: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -374.696290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.696290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.696290 (E_RNA) where: Base-Base interactions energy: -257.767 where: short stacking energy: -103.112 Base-Backbone interact. energy: -0.320 local terms energy: -116.609168 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -19.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -311.924223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.924223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.924223 (E_RNA) where: Base-Base interactions energy: -192.547 where: short stacking energy: -91.219 Base-Backbone interact. energy: -0.363 local terms energy: -119.014623 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -16.751 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -289.549787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.549787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.549787 (E_RNA) where: Base-Base interactions energy: -189.907 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.906 local terms energy: -98.736463 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -254.854196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.854196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.854196 (E_RNA) where: Base-Base interactions energy: -156.446 where: short stacking energy: -80.687 Base-Backbone interact. energy: 1.894 local terms energy: -100.358238 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -17.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -146.663284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.663284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.663284 (E_RNA) where: Base-Base interactions energy: -73.030 where: short stacking energy: -45.158 Base-Backbone interact. energy: -0.483 local terms energy: -74.209239 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -12.851 flat angles P-C4'-P energy: -8.013 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: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -125.297234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.297234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.297234 (E_RNA) where: Base-Base interactions energy: -47.223 where: short stacking energy: -43.005 Base-Backbone interact. energy: 0.723 local terms energy: -80.115490 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: 2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -457.025844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.025844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.025844 (E_RNA) where: Base-Base interactions energy: -301.423 where: short stacking energy: -139.331 Base-Backbone interact. energy: 0.380 local terms energy: -155.983054 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -40.341 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: 2, replica: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -459.344996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.344996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.344996 (E_RNA) where: Base-Base interactions energy: -326.724 where: short stacking energy: -127.264 Base-Backbone interact. energy: 0.629 local terms energy: -133.249446 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -31.491 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -398.566002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.566002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.566002 (E_RNA) where: Base-Base interactions energy: -273.381 where: short stacking energy: -111.210 Base-Backbone interact. energy: -0.470 local terms energy: -124.714946 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -431.525048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.525048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.525048 (E_RNA) where: Base-Base interactions energy: -298.906 where: short stacking energy: -116.398 Base-Backbone interact. energy: -0.552 local terms energy: -132.066912 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -26.235 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: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -381.671283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.671283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.671283 (E_RNA) where: Base-Base interactions energy: -250.302 where: short stacking energy: -100.485 Base-Backbone interact. energy: -1.114 local terms energy: -130.255305 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -29.425 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: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -290.066907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.066907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.066907 (E_RNA) where: Base-Base interactions energy: -167.982 where: short stacking energy: -80.871 Base-Backbone interact. energy: -0.606 local terms energy: -121.563062 where: bonds (distance) C4'-P energy: -28.750 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -306.696017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.696017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.696017 (E_RNA) where: Base-Base interactions energy: -193.963 where: short stacking energy: -86.274 Base-Backbone interact. energy: -0.180 local terms energy: -112.552762 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -16.899 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -259.235309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.235309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.235309 (E_RNA) where: Base-Base interactions energy: -153.683 where: short stacking energy: -81.355 Base-Backbone interact. energy: 3.564 local terms energy: -109.364315 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -136.344499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.344499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.344499 (E_RNA) where: Base-Base interactions energy: -40.562 where: short stacking energy: -37.534 Base-Backbone interact. energy: -0.908 local terms energy: -94.874015 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -3.173 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: 9 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -128.817276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.817276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.817276 (E_RNA) where: Base-Base interactions energy: -45.701 where: short stacking energy: -36.531 Base-Backbone interact. energy: 1.723 local terms energy: -84.839596 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -467.872248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.872248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.872248 (E_RNA) where: Base-Base interactions energy: -329.299 where: short stacking energy: -118.897 Base-Backbone interact. energy: -0.389 local terms energy: -138.184502 where: bonds (distance) C4'-P energy: -29.638 bonds (distance) P-C4' energy: -30.915 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -15.988 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: 2, replica: 4 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -446.536245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.536245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.536245 (E_RNA) where: Base-Base interactions energy: -308.966 where: short stacking energy: -152.543 Base-Backbone interact. energy: 0.973 local terms energy: -138.544161 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -454.076791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.076791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.076791 (E_RNA) where: Base-Base interactions energy: -307.893 where: short stacking energy: -138.142 Base-Backbone interact. energy: -0.191 local terms energy: -145.992734 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -24.821 tors. eta vs tors. theta energy: -39.348 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: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -398.439584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.439584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.439584 (E_RNA) where: Base-Base interactions energy: -271.196 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.149 local terms energy: -127.094448 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -28.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -372.259121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.259121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.259121 (E_RNA) where: Base-Base interactions energy: -242.856 where: short stacking energy: -104.825 Base-Backbone interact. energy: -0.282 local terms energy: -129.121187 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -28.487 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: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -304.379127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.379127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.379127 (E_RNA) where: Base-Base interactions energy: -198.512 where: short stacking energy: -88.641 Base-Backbone interact. energy: -1.044 local terms energy: -104.823587 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -266.856441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.856441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.856441 (E_RNA) where: Base-Base interactions energy: -155.027 where: short stacking energy: -83.775 Base-Backbone interact. energy: -0.206 local terms energy: -111.622945 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -15.573 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -234.220352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.220352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.220352 (E_RNA) where: Base-Base interactions energy: -148.551 where: short stacking energy: -65.360 Base-Backbone interact. energy: -1.573 local terms energy: -84.096503 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -14.223 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -130.911798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.911798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.911798 (E_RNA) where: Base-Base interactions energy: -46.071 where: short stacking energy: -34.331 Base-Backbone interact. energy: 1.530 local terms energy: -86.371153 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: 5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -122.939756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.939756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.939756 (E_RNA) where: Base-Base interactions energy: -49.557 where: short stacking energy: -34.750 Base-Backbone interact. energy: -1.289 local terms energy: -72.093990 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: 9.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -464.474917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.474917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.474917 (E_RNA) where: Base-Base interactions energy: -322.776 where: short stacking energy: -114.582 Base-Backbone interact. energy: -0.482 local terms energy: -141.217545 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -29.463 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: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -481.573307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.573307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.573307 (E_RNA) where: Base-Base interactions energy: -344.046 where: short stacking energy: -132.958 Base-Backbone interact. energy: -0.162 local terms energy: -137.365257 where: bonds (distance) C4'-P energy: -31.542 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -35.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -436.177540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.177540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.177540 (E_RNA) where: Base-Base interactions energy: -295.028 where: short stacking energy: -129.108 Base-Backbone interact. energy: -2.353 local terms energy: -138.796254 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -42.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -400.548536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.548536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.548536 (E_RNA) where: Base-Base interactions energy: -272.974 where: short stacking energy: -120.000 Base-Backbone interact. energy: -0.306 local terms energy: -127.268287 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -375.569329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.569329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.569329 (E_RNA) where: Base-Base interactions energy: -266.505 where: short stacking energy: -120.594 Base-Backbone interact. energy: -1.721 local terms energy: -107.343165 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -16.418 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -291.054825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.054825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.054825 (E_RNA) where: Base-Base interactions energy: -169.771 where: short stacking energy: -74.019 Base-Backbone interact. energy: -0.886 local terms energy: -120.398344 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: -13.899 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: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -277.962206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.962206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.962206 (E_RNA) where: Base-Base interactions energy: -182.218 where: short stacking energy: -93.313 Base-Backbone interact. energy: -0.499 local terms energy: -95.244700 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -17.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -158.260902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.260902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.260902 (E_RNA) where: Base-Base interactions energy: -58.162 where: short stacking energy: -58.162 Base-Backbone interact. energy: -0.709 local terms energy: -101.392241 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -27.570 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -159.376631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.376631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.376631 (E_RNA) where: Base-Base interactions energy: -79.184 where: short stacking energy: -38.946 Base-Backbone interact. energy: -0.628 local terms energy: -79.565303 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: 6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -133.660968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.660968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.660968 (E_RNA) where: Base-Base interactions energy: -58.543 where: short stacking energy: -35.984 Base-Backbone interact. energy: 1.434 local terms energy: -76.552206 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: 0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -483.679537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.679537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.679537 (E_RNA) where: Base-Base interactions energy: -335.138 where: short stacking energy: -137.633 Base-Backbone interact. energy: -0.461 local terms energy: -148.080415 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -30.709 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -37.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -461.255269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.255269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.255269 (E_RNA) where: Base-Base interactions energy: -328.223 where: short stacking energy: -132.156 Base-Backbone interact. energy: 0.193 local terms energy: -133.225899 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -449.541069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.541069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.541069 (E_RNA) where: Base-Base interactions energy: -301.545 where: short stacking energy: -136.680 Base-Backbone interact. energy: -0.395 local terms energy: -147.601305 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -37.278 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: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -406.585009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.585009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.585009 (E_RNA) where: Base-Base interactions energy: -276.088 where: short stacking energy: -112.098 Base-Backbone interact. energy: -0.335 local terms energy: -130.161996 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -24.096 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: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -312.510980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.510980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.510980 (E_RNA) where: Base-Base interactions energy: -205.075 where: short stacking energy: -87.466 Base-Backbone interact. energy: 0.206 local terms energy: -107.641947 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -380.628967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.628967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.628967 (E_RNA) where: Base-Base interactions energy: -256.639 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.248 local terms energy: -123.741879 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -27.864 flat angles P-C4'-P energy: -21.434 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: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -254.710015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.710015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.710015 (E_RNA) where: Base-Base interactions energy: -140.822 where: short stacking energy: -82.717 Base-Backbone interact. energy: 0.756 local terms energy: -114.643357 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -18.064 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -142.145304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.145304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.145304 (E_RNA) where: Base-Base interactions energy: -57.223 where: short stacking energy: -27.639 Base-Backbone interact. energy: -1.305 local terms energy: -83.616715 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -1.899 tors. eta vs tors. theta energy: 4.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -153.907998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.907998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.907998 (E_RNA) where: Base-Base interactions energy: -64.463 where: short stacking energy: -39.685 Base-Backbone interact. energy: -0.271 local terms energy: -89.173720 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: 2.161 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: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -124.188582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.188582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.188582 (E_RNA) where: Base-Base interactions energy: -47.723 where: short stacking energy: -45.645 Base-Backbone interact. energy: -0.069 local terms energy: -76.396380 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -488.217137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.217137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.217137 (E_RNA) where: Base-Base interactions energy: -348.455 where: short stacking energy: -145.330 Base-Backbone interact. energy: -0.361 local terms energy: -139.400760 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -464.799227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.799227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.799227 (E_RNA) where: Base-Base interactions energy: -326.941 where: short stacking energy: -128.472 Base-Backbone interact. energy: -0.568 local terms energy: -137.290501 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -34.441 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: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -431.716334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.716334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.716334 (E_RNA) where: Base-Base interactions energy: -288.967 where: short stacking energy: -130.717 Base-Backbone interact. energy: -0.087 local terms energy: -142.662675 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -27.160 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -385.794231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.794231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.794231 (E_RNA) where: Base-Base interactions energy: -262.575 where: short stacking energy: -105.598 Base-Backbone interact. energy: -1.259 local terms energy: -121.959486 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -25.521 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -22.571 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: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -327.483231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.483231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.483231 (E_RNA) where: Base-Base interactions energy: -200.871 where: short stacking energy: -91.246 Base-Backbone interact. energy: -0.770 local terms energy: -125.842298 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -26.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -365.276728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.276728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.276728 (E_RNA) where: Base-Base interactions energy: -256.288 where: short stacking energy: -96.941 Base-Backbone interact. energy: -0.173 local terms energy: -108.815876 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -23.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -226.174781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.174781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.174781 (E_RNA) where: Base-Base interactions energy: -122.814 where: short stacking energy: -59.926 Base-Backbone interact. energy: -1.507 local terms energy: -102.570690 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -11.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -140.768785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.768785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.768785 (E_RNA) where: Base-Base interactions energy: -52.886 where: short stacking energy: -48.099 Base-Backbone interact. energy: 2.354 local terms energy: -90.236568 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -27.858 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -7.159 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -139.564489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.564489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.564489 (E_RNA) where: Base-Base interactions energy: -63.572 where: short stacking energy: -57.292 Base-Backbone interact. energy: -0.019 local terms energy: -75.973270 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -7.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -175.950391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.950391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.950391 (E_RNA) where: Base-Base interactions energy: -85.632 where: short stacking energy: -52.423 Base-Backbone interact. energy: -0.448 local terms energy: -89.870377 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -496.890216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.890216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.890216 (E_RNA) where: Base-Base interactions energy: -356.664 where: short stacking energy: -149.447 Base-Backbone interact. energy: -0.071 local terms energy: -140.155319 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -456.864177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.864177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.864177 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -123.307 Base-Backbone interact. energy: 0.489 local terms energy: -138.833102 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -28.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -433.166448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.166448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.166448 (E_RNA) where: Base-Base interactions energy: -284.742 where: short stacking energy: -135.713 Base-Backbone interact. energy: -0.180 local terms energy: -148.244357 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -39.596 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: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -393.059775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.059775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.059775 (E_RNA) where: Base-Base interactions energy: -264.949 where: short stacking energy: -108.642 Base-Backbone interact. energy: 1.270 local terms energy: -129.380715 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -387.307919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.307919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.307919 (E_RNA) where: Base-Base interactions energy: -256.067 where: short stacking energy: -108.121 Base-Backbone interact. energy: -0.384 local terms energy: -130.856859 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -26.555 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: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -313.675295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.675295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.675295 (E_RNA) where: Base-Base interactions energy: -213.611 where: short stacking energy: -82.493 Base-Backbone interact. energy: 0.690 local terms energy: -100.754065 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -267.235990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.235990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.235990 (E_RNA) where: Base-Base interactions energy: -150.700 where: short stacking energy: -78.689 Base-Backbone interact. energy: -0.370 local terms energy: -116.165940 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -26.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -170.673298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.673298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.673298 (E_RNA) where: Base-Base interactions energy: -83.734 where: short stacking energy: -53.334 Base-Backbone interact. energy: 4.332 local terms energy: -91.270688 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -219.593282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.593282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.593282 (E_RNA) where: Base-Base interactions energy: -130.891 where: short stacking energy: -58.592 Base-Backbone interact. energy: 0.312 local terms energy: -89.015210 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -3.942 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -154.352909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.352909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.352909 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -57.975 Base-Backbone interact. energy: -0.341 local terms energy: -84.624868 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -8.999 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: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -496.333809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.333809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.333809 (E_RNA) where: Base-Base interactions energy: -342.181 where: short stacking energy: -143.102 Base-Backbone interact. energy: -2.110 local terms energy: -152.042606 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -39.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -452.349112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.349112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.349112 (E_RNA) where: Base-Base interactions energy: -317.839 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.870 local terms energy: -133.640094 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -32.326 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -28.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -443.778011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.778011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.778011 (E_RNA) where: Base-Base interactions energy: -299.245 where: short stacking energy: -142.456 Base-Backbone interact. energy: -0.003 local terms energy: -145.005558 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -417.427337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.427337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.427337 (E_RNA) where: Base-Base interactions energy: -303.851 where: short stacking energy: -123.744 Base-Backbone interact. energy: 1.294 local terms energy: -114.870339 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -22.759 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -26.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -400.109705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.109705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.109705 (E_RNA) where: Base-Base interactions energy: -284.114 where: short stacking energy: -127.007 Base-Backbone interact. energy: -0.577 local terms energy: -115.799178 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -29.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -298.727524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.727524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.727524 (E_RNA) where: Base-Base interactions energy: -179.203 where: short stacking energy: -84.390 Base-Backbone interact. energy: -0.418 local terms energy: -119.106899 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -296.769376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.769376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.769376 (E_RNA) where: Base-Base interactions energy: -188.781 where: short stacking energy: -71.524 Base-Backbone interact. energy: -0.362 local terms energy: -107.626269 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -179.033675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.033675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.033675 (E_RNA) where: Base-Base interactions energy: -83.133 where: short stacking energy: -50.402 Base-Backbone interact. energy: -1.238 local terms energy: -94.663217 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -4.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -172.411536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.411536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.411536 (E_RNA) where: Base-Base interactions energy: -77.258 where: short stacking energy: -50.728 Base-Backbone interact. energy: -0.201 local terms energy: -94.953276 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -30.000 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -140.412987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.412987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.412987 (E_RNA) where: Base-Base interactions energy: -59.897 where: short stacking energy: -34.424 Base-Backbone interact. energy: -1.271 local terms energy: -79.244658 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -18.319 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -0.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -486.611619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.611619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.611619 (E_RNA) where: Base-Base interactions energy: -334.256 where: short stacking energy: -133.998 Base-Backbone interact. energy: -0.435 local terms energy: -151.920013 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -35.761 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: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -459.251289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.251289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.251289 (E_RNA) where: Base-Base interactions energy: -316.479 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.466 local terms energy: -142.305993 where: bonds (distance) C4'-P energy: -27.964 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -34.421 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: 4 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -440.359160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.359160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.359160 (E_RNA) where: Base-Base interactions energy: -292.308 where: short stacking energy: -138.616 Base-Backbone interact. energy: -1.281 local terms energy: -146.769563 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -411.073675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.073675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.073675 (E_RNA) where: Base-Base interactions energy: -281.644 where: short stacking energy: -114.053 Base-Backbone interact. energy: -0.093 local terms energy: -129.337159 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -27.190 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: 80 Temperature: 1.100000 Total energy: -385.160345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.160345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.160345 (E_RNA) where: Base-Base interactions energy: -269.138 where: short stacking energy: -123.411 Base-Backbone interact. energy: -0.733 local terms energy: -115.289458 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -26.542 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -298.067954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.067954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.067954 (E_RNA) where: Base-Base interactions energy: -187.121 where: short stacking energy: -80.569 Base-Backbone interact. energy: -0.222 local terms energy: -110.724921 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -16.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -255.588275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.588275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.588275 (E_RNA) where: Base-Base interactions energy: -149.261 where: short stacking energy: -68.075 Base-Backbone interact. energy: -0.236 local terms energy: -106.091053 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -7.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -181.113615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.113615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.113615 (E_RNA) where: Base-Base interactions energy: -84.341 where: short stacking energy: -47.096 Base-Backbone interact. energy: -0.259 local terms energy: -96.573513 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -134.868856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.868856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.868856 (E_RNA) where: Base-Base interactions energy: -51.932 where: short stacking energy: -51.932 Base-Backbone interact. energy: -0.697 local terms energy: -82.239845 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -121.549168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.549168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.549168 (E_RNA) where: Base-Base interactions energy: -49.981 where: short stacking energy: -36.145 Base-Backbone interact. energy: 0.989 local terms energy: -72.556284 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: 3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -493.663047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.663047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.663047 (E_RNA) where: Base-Base interactions energy: -340.684 where: short stacking energy: -127.851 Base-Backbone interact. energy: -0.025 local terms energy: -152.953988 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -36.364 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -437.595359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.595359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.595359 (E_RNA) where: Base-Base interactions energy: -296.667 where: short stacking energy: -124.275 Base-Backbone interact. energy: -0.289 local terms energy: -140.639079 where: bonds (distance) C4'-P energy: -29.081 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -30.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -436.359379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.359379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.359379 (E_RNA) where: Base-Base interactions energy: -305.989 where: short stacking energy: -143.631 Base-Backbone interact. energy: -1.152 local terms energy: -129.218800 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -28.943 flat angles P-C4'-P energy: -15.212 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: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -388.573769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.573769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.573769 (E_RNA) where: Base-Base interactions energy: -258.559 where: short stacking energy: -107.350 Base-Backbone interact. energy: -0.682 local terms energy: -129.332564 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -417.192024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.192024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.192024 (E_RNA) where: Base-Base interactions energy: -289.993 where: short stacking energy: -125.271 Base-Backbone interact. energy: -0.265 local terms energy: -126.933994 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -30.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -316.957036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.957036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.957036 (E_RNA) where: Base-Base interactions energy: -204.985 where: short stacking energy: -91.889 Base-Backbone interact. energy: -0.566 local terms energy: -111.405511 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -21.274 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -258.068226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.068226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.068226 (E_RNA) where: Base-Base interactions energy: -159.178 where: short stacking energy: -58.740 Base-Backbone interact. energy: -0.888 local terms energy: -98.002698 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -16.554 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: 2 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -140.879508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.879508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.879508 (E_RNA) where: Base-Base interactions energy: -62.016 where: short stacking energy: -44.681 Base-Backbone interact. energy: 0.209 local terms energy: -79.073003 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -18.335 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -261.818662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.818662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.818662 (E_RNA) where: Base-Base interactions energy: -158.748 where: short stacking energy: -67.573 Base-Backbone interact. energy: -1.007 local terms energy: -102.063625 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -19.043 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: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -144.239646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.239646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.239646 (E_RNA) where: Base-Base interactions energy: -70.932 where: short stacking energy: -55.986 Base-Backbone interact. energy: 1.921 local terms energy: -75.273021 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -2.659 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -4.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -502.680143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.680143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.680143 (E_RNA) where: Base-Base interactions energy: -349.764 where: short stacking energy: -134.836 Base-Backbone interact. energy: -1.451 local terms energy: -151.465548 where: bonds (distance) C4'-P energy: -27.752 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -438.468990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.468990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.468990 (E_RNA) where: Base-Base interactions energy: -296.589 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.209 local terms energy: -141.671150 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -30.076 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -29.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -438.527288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.527288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.527288 (E_RNA) where: Base-Base interactions energy: -292.699 where: short stacking energy: -131.692 Base-Backbone interact. energy: -0.065 local terms energy: -145.763222 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -35.995 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -38.069 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -403.525542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.525542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.525542 (E_RNA) where: Base-Base interactions energy: -279.300 where: short stacking energy: -122.960 Base-Backbone interact. energy: -2.106 local terms energy: -122.118983 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -11.923 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -408.015958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.015958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.015958 (E_RNA) where: Base-Base interactions energy: -288.848 where: short stacking energy: -110.519 Base-Backbone interact. energy: -0.581 local terms energy: -118.587509 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -29.245 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: 7 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -302.040198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.040198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.040198 (E_RNA) where: Base-Base interactions energy: -192.255 where: short stacking energy: -92.185 Base-Backbone interact. energy: 2.157 local terms energy: -111.941271 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -21.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -231.471832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.471832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.471832 (E_RNA) where: Base-Base interactions energy: -133.827 where: short stacking energy: -77.334 Base-Backbone interact. energy: 2.004 local terms energy: -99.648808 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -10.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -224.743638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.743638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.743638 (E_RNA) where: Base-Base interactions energy: -127.588 where: short stacking energy: -71.516 Base-Backbone interact. energy: -0.283 local terms energy: -96.872112 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -18.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -295.774620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.774620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.774620 (E_RNA) where: Base-Base interactions energy: -192.188 where: short stacking energy: -80.273 Base-Backbone interact. energy: -0.250 local terms energy: -103.336170 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -9.891 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: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -146.973993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.973993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.973993 (E_RNA) where: Base-Base interactions energy: -67.301 where: short stacking energy: -50.122 Base-Backbone interact. energy: 1.654 local terms energy: -83.570076 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -25.634 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -494.543114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.543114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.543114 (E_RNA) where: Base-Base interactions energy: -346.842 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.515 local terms energy: -147.185825 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -434.746047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.746047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.746047 (E_RNA) where: Base-Base interactions energy: -292.163 where: short stacking energy: -125.588 Base-Backbone interact. energy: -0.048 local terms energy: -142.535218 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -41.059 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -442.491062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.491062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.491062 (E_RNA) where: Base-Base interactions energy: -304.015 where: short stacking energy: -123.944 Base-Backbone interact. energy: 0.442 local terms energy: -138.918611 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -24.969 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: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -421.808020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.808020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.808020 (E_RNA) where: Base-Base interactions energy: -307.479 where: short stacking energy: -113.764 Base-Backbone interact. energy: -0.016 local terms energy: -114.313258 where: bonds (distance) C4'-P energy: -18.150 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -378.386872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.386872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386872 (E_RNA) where: Base-Base interactions energy: -258.735 where: short stacking energy: -115.330 Base-Backbone interact. energy: -1.112 local terms energy: -118.540179 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -25.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -265.219645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.219645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.219645 (E_RNA) where: Base-Base interactions energy: -156.765 where: short stacking energy: -84.084 Base-Backbone interact. energy: -0.488 local terms energy: -107.966004 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -21.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -283.778017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.778017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.778017 (E_RNA) where: Base-Base interactions energy: -183.476 where: short stacking energy: -76.299 Base-Backbone interact. energy: -0.402 local terms energy: -99.956742 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -13.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -311.182015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.182015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.182015 (E_RNA) where: Base-Base interactions energy: -201.085 where: short stacking energy: -95.016 Base-Backbone interact. energy: -0.443 local terms energy: -111.372237 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -18.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -155.604971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.604971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.604971 (E_RNA) where: Base-Base interactions energy: -72.590 where: short stacking energy: -61.625 Base-Backbone interact. energy: -0.224 local terms energy: -82.790652 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -24.456 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -5.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -147.160404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.160404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.160404 (E_RNA) where: Base-Base interactions energy: -60.372 where: short stacking energy: -40.233 Base-Backbone interact. energy: -0.025 local terms energy: -86.764041 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -28.697 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -3.094 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: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -501.321095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.321095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.321095 (E_RNA) where: Base-Base interactions energy: -358.184 where: short stacking energy: -143.583 Base-Backbone interact. energy: -0.466 local terms energy: -142.670717 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -35.689 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: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -444.559056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.559056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.559056 (E_RNA) where: Base-Base interactions energy: -299.938 where: short stacking energy: -137.799 Base-Backbone interact. energy: -0.437 local terms energy: -144.184223 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -34.431 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -424.458087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.458087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.458087 (E_RNA) where: Base-Base interactions energy: -290.363 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.843 local terms energy: -133.251672 where: bonds (distance) C4'-P energy: -28.754 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -29.978 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: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -409.152400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.152400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.152400 (E_RNA) where: Base-Base interactions energy: -276.551 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.447 local terms energy: -132.154476 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -22.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -398.478595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.478595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.478595 (E_RNA) where: Base-Base interactions energy: -279.265 where: short stacking energy: -117.768 Base-Backbone interact. energy: -1.258 local terms energy: -117.955699 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -28.179 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -283.260666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.260666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.260666 (E_RNA) where: Base-Base interactions energy: -180.792 where: short stacking energy: -79.073 Base-Backbone interact. energy: -0.397 local terms energy: -102.072218 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -18.295 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -21.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -327.972700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.972700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.972700 (E_RNA) where: Base-Base interactions energy: -219.963 where: short stacking energy: -104.494 Base-Backbone interact. energy: -0.771 local terms energy: -107.238385 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -16.878 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -263.358848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.358848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.358848 (E_RNA) where: Base-Base interactions energy: -168.347 where: short stacking energy: -66.506 Base-Backbone interact. energy: -0.905 local terms energy: -94.106526 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -150.070585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.070585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.070585 (E_RNA) where: Base-Base interactions energy: -69.967 where: short stacking energy: -42.255 Base-Backbone interact. energy: -0.430 local terms energy: -79.673401 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: 2.865 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: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -157.165641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.165641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.165641 (E_RNA) where: Base-Base interactions energy: -65.511 where: short stacking energy: -32.011 Base-Backbone interact. energy: -1.036 local terms energy: -90.766541 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -12.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -498.377531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.377531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.377531 (E_RNA) where: Base-Base interactions energy: -349.625 where: short stacking energy: -137.800 Base-Backbone interact. energy: -1.179 local terms energy: -147.574289 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -36.824 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: 85 Temperature: 0.950000 Total energy: -455.449204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.449204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.449204 (E_RNA) where: Base-Base interactions energy: -317.275 where: short stacking energy: -119.066 Base-Backbone interact. energy: 0.492 local terms energy: -138.666322 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -23.821 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -437.459743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.459743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.459743 (E_RNA) where: Base-Base interactions energy: -293.399 where: short stacking energy: -133.552 Base-Backbone interact. energy: -1.307 local terms energy: -143.148817 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -32.079 flat angles C4'-P-C4' energy: -28.241 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -441.443756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.443756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.443756 (E_RNA) where: Base-Base interactions energy: -307.336 where: short stacking energy: -127.431 Base-Backbone interact. energy: -0.683 local terms energy: -133.424634 where: bonds (distance) C4'-P energy: -28.461 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -17.889 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: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -401.020105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.020105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.020105 (E_RNA) where: Base-Base interactions energy: -283.561 where: short stacking energy: -134.018 Base-Backbone interact. energy: -1.566 local terms energy: -115.892667 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -32.686 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: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -355.660497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.660497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.660497 (E_RNA) where: Base-Base interactions energy: -240.105 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.577 local terms energy: -115.457605 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -234.497412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.497412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.497412 (E_RNA) where: Base-Base interactions energy: -145.558 where: short stacking energy: -75.508 Base-Backbone interact. energy: -0.649 local terms energy: -88.290329 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -156.549676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.549676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.549676 (E_RNA) where: Base-Base interactions energy: -70.174 where: short stacking energy: -50.215 Base-Backbone interact. energy: -0.527 local terms energy: -86.489328 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -196.281482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.281482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.281482 (E_RNA) where: Base-Base interactions energy: -126.128 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.534 local terms energy: -69.618851 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -128.510766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.510766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.510766 (E_RNA) where: Base-Base interactions energy: -44.879 where: short stacking energy: -21.697 Base-Backbone interact. energy: -0.522 local terms energy: -83.109095 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: 5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -488.925637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.925637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.925637 (E_RNA) where: Base-Base interactions energy: -342.184 where: short stacking energy: -132.928 Base-Backbone interact. energy: -1.689 local terms energy: -145.052312 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -429.832928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.832928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.832928 (E_RNA) where: Base-Base interactions energy: -298.854 where: short stacking energy: -106.233 Base-Backbone interact. energy: -0.450 local terms energy: -130.529074 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -449.308275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.308275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.308275 (E_RNA) where: Base-Base interactions energy: -297.731 where: short stacking energy: -138.104 Base-Backbone interact. energy: -0.604 local terms energy: -150.973373 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -420.324558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.324558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.324558 (E_RNA) where: Base-Base interactions energy: -285.325 where: short stacking energy: -109.340 Base-Backbone interact. energy: 0.057 local terms energy: -135.056240 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -29.452 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: 3 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -367.475596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.475596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.475596 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -98.329 Base-Backbone interact. energy: -1.559 local terms energy: -123.790287 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -21.100 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -373.587631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.587631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.587631 (E_RNA) where: Base-Base interactions energy: -261.810 where: short stacking energy: -107.606 Base-Backbone interact. energy: -0.831 local terms energy: -110.947293 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -178.075169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.075169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.075169 (E_RNA) where: Base-Base interactions energy: -88.466 where: short stacking energy: -55.248 Base-Backbone interact. energy: 1.555 local terms energy: -91.163972 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -8.241 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: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -173.543785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.543785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.543785 (E_RNA) where: Base-Base interactions energy: -74.846 where: short stacking energy: -48.676 Base-Backbone interact. energy: -0.513 local terms energy: -98.184877 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -18.026 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -191.699781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.699781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.699781 (E_RNA) where: Base-Base interactions energy: -105.657 where: short stacking energy: -63.630 Base-Backbone interact. energy: -0.850 local terms energy: -86.912760 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -17.115 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: 1.720 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -128.845212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.845212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.845212 (E_RNA) where: Base-Base interactions energy: -41.029 where: short stacking energy: -40.054 Base-Backbone interact. energy: 0.298 local terms energy: -88.113814 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: 6.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -497.230042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.230042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.230042 (E_RNA) where: Base-Base interactions energy: -347.696 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.814 local terms energy: -148.719854 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -36.350 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: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -438.955395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.955395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.955395 (E_RNA) where: Base-Base interactions energy: -294.444 where: short stacking energy: -130.518 Base-Backbone interact. energy: -1.036 local terms energy: -143.475912 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -33.083 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -432.547895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.547895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.547895 (E_RNA) where: Base-Base interactions energy: -296.006 where: short stacking energy: -101.432 Base-Backbone interact. energy: -0.423 local terms energy: -136.119069 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -28.172 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: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -430.116165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.116165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.116165 (E_RNA) where: Base-Base interactions energy: -299.428 where: short stacking energy: -118.962 Base-Backbone interact. energy: 0.342 local terms energy: -131.029972 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -22.016 tors. eta vs tors. theta energy: -34.721 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -356.529442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.529442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.529442 (E_RNA) where: Base-Base interactions energy: -230.761 where: short stacking energy: -104.936 Base-Backbone interact. energy: -0.919 local terms energy: -124.849829 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -28.433 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -344.323332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.323332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.323332 (E_RNA) where: Base-Base interactions energy: -225.555 where: short stacking energy: -102.637 Base-Backbone interact. energy: 1.619 local terms energy: -120.387859 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -28.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -205.825884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.825884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.825884 (E_RNA) where: Base-Base interactions energy: -113.798 where: short stacking energy: -66.095 Base-Backbone interact. energy: -0.625 local terms energy: -91.403649 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -4.248 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: 8, replica: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -215.234988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.234988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.234988 (E_RNA) where: Base-Base interactions energy: -118.309 where: short stacking energy: -53.326 Base-Backbone interact. energy: -1.336 local terms energy: -95.589876 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -1.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -147.134840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.134840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.134840 (E_RNA) where: Base-Base interactions energy: -58.332 where: short stacking energy: -39.829 Base-Backbone interact. energy: 6.697 local terms energy: -95.499012 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -1.227 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: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -126.523268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.523268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.523268 (E_RNA) where: Base-Base interactions energy: -55.762 where: short stacking energy: -30.084 Base-Backbone interact. energy: 0.088 local terms energy: -70.849547 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: 12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -438.654345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.654345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.654345 (E_RNA) where: Base-Base interactions energy: -301.217 where: short stacking energy: -128.220 Base-Backbone interact. energy: -0.253 local terms energy: -137.185005 where: bonds (distance) C4'-P energy: -28.267 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -484.526780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.526780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.526780 (E_RNA) where: Base-Base interactions energy: -347.196 where: short stacking energy: -126.412 Base-Backbone interact. energy: -1.396 local terms energy: -135.934879 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -433.382771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.382771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.382771 (E_RNA) where: Base-Base interactions energy: -308.439 where: short stacking energy: -113.315 Base-Backbone interact. energy: -1.654 local terms energy: -123.289644 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -29.827 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: 88 Temperature: 1.050000 Total energy: -409.162736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.162736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.162736 (E_RNA) where: Base-Base interactions energy: -288.531 where: short stacking energy: -119.029 Base-Backbone interact. energy: 1.462 local terms energy: -122.093637 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -30.392 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: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -357.151570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.151570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.151570 (E_RNA) where: Base-Base interactions energy: -250.499 where: short stacking energy: -112.788 Base-Backbone interact. energy: 1.251 local terms energy: -107.903017 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -356.985330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.985330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.985330 (E_RNA) where: Base-Base interactions energy: -241.200 where: short stacking energy: -97.418 Base-Backbone interact. energy: -1.460 local terms energy: -114.324850 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -29.761 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: 7, replica: 7 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -242.646554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.646554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.646554 (E_RNA) where: Base-Base interactions energy: -142.621 where: short stacking energy: -70.690 Base-Backbone interact. energy: -0.325 local terms energy: -99.700902 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -185.436694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.436694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.436694 (E_RNA) where: Base-Base interactions energy: -95.754 where: short stacking energy: -55.467 Base-Backbone interact. energy: 0.392 local terms energy: -90.074546 where: bonds (distance) C4'-P energy: -29.338 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -8.521 tors. eta vs tors. theta energy: -8.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -151.806270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.806270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.806270 (E_RNA) where: Base-Base interactions energy: -69.837 where: short stacking energy: -41.960 Base-Backbone interact. energy: -0.338 local terms energy: -81.630879 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -144.397394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.397394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.397394 (E_RNA) where: Base-Base interactions energy: -63.267 where: short stacking energy: -44.456 Base-Backbone interact. energy: 0.536 local terms energy: -81.666273 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -12.878 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -21.272 tors. eta vs tors. theta energy: -1.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -445.019621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.019621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.019621 (E_RNA) where: Base-Base interactions energy: -299.690 where: short stacking energy: -135.852 Base-Backbone interact. energy: -1.364 local terms energy: -143.965290 where: bonds (distance) C4'-P energy: -35.114 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -41.387 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: 89 Temperature: 0.950000 Total energy: -488.869224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.869224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.869224 (E_RNA) where: Base-Base interactions energy: -351.580 where: short stacking energy: -128.543 Base-Backbone interact. energy: -0.805 local terms energy: -136.484600 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -454.472377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.472377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.472377 (E_RNA) where: Base-Base interactions energy: -328.963 where: short stacking energy: -123.639 Base-Backbone interact. energy: -0.766 local terms energy: -124.743090 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -9.871 tors. eta vs tors. theta energy: -28.603 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -410.848066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.848066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.848066 (E_RNA) where: Base-Base interactions energy: -277.706 where: short stacking energy: -119.936 Base-Backbone interact. energy: 2.813 local terms energy: -135.955556 where: bonds (distance) C4'-P energy: -28.752 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.204 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: 3 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -383.483139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.483139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.483139 (E_RNA) where: Base-Base interactions energy: -260.498 where: short stacking energy: -129.525 Base-Backbone interact. energy: -0.090 local terms energy: -122.894931 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -351.789051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.789051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.789051 (E_RNA) where: Base-Base interactions energy: -240.153 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.103 local terms energy: -111.533099 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -209.585576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.585576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.585576 (E_RNA) where: Base-Base interactions energy: -105.694 where: short stacking energy: -62.101 Base-Backbone interact. energy: -0.389 local terms energy: -103.502820 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -161.748061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.748061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.748061 (E_RNA) where: Base-Base interactions energy: -77.531 where: short stacking energy: -40.448 Base-Backbone interact. energy: -1.307 local terms energy: -82.910736 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: 0.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -145.326122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.326122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.326122 (E_RNA) where: Base-Base interactions energy: -55.894 where: short stacking energy: -52.845 Base-Backbone interact. energy: 0.689 local terms energy: -90.120916 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -1.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -132.253946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.253946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.253946 (E_RNA) where: Base-Base interactions energy: -44.355 where: short stacking energy: -30.617 Base-Backbone interact. energy: -0.464 local terms energy: -87.434627 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -2.966 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: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -492.766572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.766572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.766572 (E_RNA) where: Base-Base interactions energy: -359.059 where: short stacking energy: -122.761 Base-Backbone interact. energy: -1.569 local terms energy: -132.138417 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -440.037155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.037155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.037155 (E_RNA) where: Base-Base interactions energy: -295.690 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.244 local terms energy: -144.103874 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -40.427 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: 3, replica: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -454.505290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.505290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.505290 (E_RNA) where: Base-Base interactions energy: -316.514 where: short stacking energy: -122.773 Base-Backbone interact. energy: -0.502 local terms energy: -137.488668 where: bonds (distance) C4'-P energy: -31.832 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -30.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -400.853378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.853378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.853378 (E_RNA) where: Base-Base interactions energy: -275.524 where: short stacking energy: -114.780 Base-Backbone interact. energy: -0.545 local terms energy: -124.784016 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -29.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -389.054706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.054706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.054706 (E_RNA) where: Base-Base interactions energy: -258.139 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.131 local terms energy: -130.784328 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -30.294 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: 10 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -360.901712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.901712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.901712 (E_RNA) where: Base-Base interactions energy: -244.995 where: short stacking energy: -97.486 Base-Backbone interact. energy: 2.837 local terms energy: -118.743546 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -211.467011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.467011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.467011 (E_RNA) where: Base-Base interactions energy: -121.706 where: short stacking energy: -63.192 Base-Backbone interact. energy: -0.428 local terms energy: -89.846236 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -152.940895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.940895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.940895 (E_RNA) where: Base-Base interactions energy: -59.667 where: short stacking energy: -47.240 Base-Backbone interact. energy: -0.817 local terms energy: -92.456291 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -8.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -128.910848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.910848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.910848 (E_RNA) where: Base-Base interactions energy: -43.731 where: short stacking energy: -41.325 Base-Backbone interact. energy: -0.652 local terms energy: -84.528357 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -0.018 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -140.054184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.054184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.054184 (E_RNA) where: Base-Base interactions energy: -58.333 where: short stacking energy: -32.081 Base-Backbone interact. energy: -1.073 local terms energy: -80.648215 where: bonds (distance) C4'-P energy: -23.443 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: 1.694 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: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -502.666881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.666881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.666881 (E_RNA) where: Base-Base interactions energy: -352.475 where: short stacking energy: -132.143 Base-Backbone interact. energy: -0.371 local terms energy: -149.821249 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -32.907 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -24.656 tors. eta vs tors. theta energy: -32.386 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -445.965811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.965811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.965811 (E_RNA) where: Base-Base interactions energy: -299.042 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.826 local terms energy: -146.097637 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.258 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -39.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -435.981738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.981738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.981738 (E_RNA) where: Base-Base interactions energy: -312.566 where: short stacking energy: -113.601 Base-Backbone interact. energy: 4.942 local terms energy: -128.357413 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -28.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -405.821839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.821839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.821839 (E_RNA) where: Base-Base interactions energy: -281.264 where: short stacking energy: -111.598 Base-Backbone interact. energy: -0.034 local terms energy: -124.523059 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -25.523 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: 3 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -374.858859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.858859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.858859 (E_RNA) where: Base-Base interactions energy: -247.514 where: short stacking energy: -111.812 Base-Backbone interact. energy: -0.385 local terms energy: -126.960182 where: bonds (distance) C4'-P energy: -21.318 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -28.124 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: 10 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -361.080022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.080022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.080022 (E_RNA) where: Base-Base interactions energy: -249.495 where: short stacking energy: -103.720 Base-Backbone interact. energy: -0.572 local terms energy: -111.013228 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -18.082 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -22.636 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: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -223.653941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.653941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.653941 (E_RNA) where: Base-Base interactions energy: -114.414 where: short stacking energy: -50.993 Base-Backbone interact. energy: 0.336 local terms energy: -109.575419 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -13.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -179.630736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.630736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.630736 (E_RNA) where: Base-Base interactions energy: -89.707 where: short stacking energy: -46.968 Base-Backbone interact. energy: -2.469 local terms energy: -87.455326 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: 2.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -148.978320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.978320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.978320 (E_RNA) where: Base-Base interactions energy: -63.344 where: short stacking energy: -45.455 Base-Backbone interact. energy: -0.967 local terms energy: -85.568247 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -7.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -145.534720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.534720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.534720 (E_RNA) where: Base-Base interactions energy: -53.639 where: short stacking energy: -37.823 Base-Backbone interact. energy: -2.969 local terms energy: -88.926657 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -31.272 flat angles C4'-P-C4' energy: -16.266 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -502.140332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.140332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.140332 (E_RNA) where: Base-Base interactions energy: -352.523 where: short stacking energy: -134.154 Base-Backbone interact. energy: -1.581 local terms energy: -148.036228 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -30.400 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -37.395 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: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -451.011142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.011142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.011142 (E_RNA) where: Base-Base interactions energy: -297.819 where: short stacking energy: -143.579 Base-Backbone interact. energy: -1.134 local terms energy: -152.057842 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -426.193978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.193978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.193978 (E_RNA) where: Base-Base interactions energy: -288.721 where: short stacking energy: -120.036 Base-Backbone interact. energy: 0.060 local terms energy: -137.532645 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -423.489422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.489422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.489422 (E_RNA) where: Base-Base interactions energy: -300.407 where: short stacking energy: -119.145 Base-Backbone interact. energy: 7.077 local terms energy: -130.158756 where: bonds (distance) C4'-P energy: -29.910 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -26.059 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: 5, replica: 10 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -354.006272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.006272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.006272 (E_RNA) where: Base-Base interactions energy: -238.713 where: short stacking energy: -98.143 Base-Backbone interact. energy: -0.455 local terms energy: -114.838120 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -358.053021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.053021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.053021 (E_RNA) where: Base-Base interactions energy: -228.938 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.220 local terms energy: -129.744291 where: bonds (distance) C4'-P energy: -26.939 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -32.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -258.682002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.682002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.682002 (E_RNA) where: Base-Base interactions energy: -155.493 where: short stacking energy: -84.111 Base-Backbone interact. energy: -0.122 local terms energy: -103.067172 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -13.310 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: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -257.414054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.414054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.414054 (E_RNA) where: Base-Base interactions energy: -153.981 where: short stacking energy: -90.855 Base-Backbone interact. energy: 0.900 local terms energy: -104.333779 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -12.092 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -144.732781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.732781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.732781 (E_RNA) where: Base-Base interactions energy: -61.874 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.778 local terms energy: -82.080204 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: 0.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -136.478634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.478634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.478634 (E_RNA) where: Base-Base interactions energy: -47.242 where: short stacking energy: -36.295 Base-Backbone interact. energy: 0.354 local terms energy: -91.508362 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -503.158733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.158733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.158733 (E_RNA) where: Base-Base interactions energy: -358.602 where: short stacking energy: -134.263 Base-Backbone interact. energy: -0.899 local terms energy: -143.657545 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -38.230 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: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -448.204845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.204845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.204845 (E_RNA) where: Base-Base interactions energy: -306.489 where: short stacking energy: -144.320 Base-Backbone interact. energy: -0.011 local terms energy: -141.703903 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -41.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -423.076693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.076693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.076693 (E_RNA) where: Base-Base interactions energy: -286.111 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.814 local terms energy: -136.151159 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -423.232805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.232805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.232805 (E_RNA) where: Base-Base interactions energy: -309.679 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.220 local terms energy: -113.333660 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -22.684 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: 5, replica: 10 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -329.312281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.312281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.312281 (E_RNA) where: Base-Base interactions energy: -222.931 where: short stacking energy: -93.913 Base-Backbone interact. energy: -1.331 local terms energy: -105.050270 where: bonds (distance) C4'-P energy: -13.442 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -19.939 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: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -281.226441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.226441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.226441 (E_RNA) where: Base-Base interactions energy: -165.071 where: short stacking energy: -91.418 Base-Backbone interact. energy: -0.450 local terms energy: -115.705762 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -22.534 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: 3 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -296.910923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.910923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.910923 (E_RNA) where: Base-Base interactions energy: -188.094 where: short stacking energy: -82.756 Base-Backbone interact. energy: -0.240 local terms energy: -108.576660 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -19.906 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -179.922447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.922447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.922447 (E_RNA) where: Base-Base interactions energy: -87.974 where: short stacking energy: -51.377 Base-Backbone interact. energy: -1.057 local terms energy: -90.891239 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -16.886 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: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -187.484322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.484322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.484322 (E_RNA) where: Base-Base interactions energy: -115.069 where: short stacking energy: -46.444 Base-Backbone interact. energy: 4.814 local terms energy: -77.229367 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: 6.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -132.005945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.005945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.005945 (E_RNA) where: Base-Base interactions energy: -49.512 where: short stacking energy: -32.323 Base-Backbone interact. energy: -1.635 local terms energy: -81.871565 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: 5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -507.107807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.107807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.107807 (E_RNA) where: Base-Base interactions energy: -361.401 where: short stacking energy: -129.522 Base-Backbone interact. energy: 0.109 local terms energy: -145.815052 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -38.870 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: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -445.361554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.361554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.361554 (E_RNA) where: Base-Base interactions energy: -301.807 where: short stacking energy: -141.735 Base-Backbone interact. energy: -0.907 local terms energy: -142.646848 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -430.287527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.287527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.287527 (E_RNA) where: Base-Base interactions energy: -290.579 where: short stacking energy: -118.907 Base-Backbone interact. energy: -0.390 local terms energy: -139.319122 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -418.697194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.697194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.697194 (E_RNA) where: Base-Base interactions energy: -302.446 where: short stacking energy: -115.555 Base-Backbone interact. energy: 0.952 local terms energy: -117.203255 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -26.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -368.113056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.113056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.113056 (E_RNA) where: Base-Base interactions energy: -245.001 where: short stacking energy: -117.684 Base-Backbone interact. energy: -0.178 local terms energy: -122.934681 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -28.288 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -262.894700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.894700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.894700 (E_RNA) where: Base-Base interactions energy: -159.654 where: short stacking energy: -86.398 Base-Backbone interact. energy: 1.566 local terms energy: -104.815012 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -295.875358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.875358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.875358 (E_RNA) where: Base-Base interactions energy: -193.677 where: short stacking energy: -88.060 Base-Backbone interact. energy: 0.430 local terms energy: -104.510031 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.882 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -186.735026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.735026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.735026 (E_RNA) where: Base-Base interactions energy: -93.468 where: short stacking energy: -53.786 Base-Backbone interact. energy: -0.320 local terms energy: -92.946750 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -17.272 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: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -148.713196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.713196 (E_RNA) where: Base-Base interactions energy: -51.227 where: short stacking energy: -46.814 Base-Backbone interact. energy: 0.632 local terms energy: -101.037868 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.920 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -155.488666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.488666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.488666 (E_RNA) where: Base-Base interactions energy: -86.683 where: short stacking energy: -47.757 Base-Backbone interact. energy: -1.375 local terms energy: -67.430364 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -16.288 flat angles P-C4'-P energy: -13.373 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: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -514.466746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.466746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.466746 (E_RNA) where: Base-Base interactions energy: -367.320 where: short stacking energy: -140.381 Base-Backbone interact. energy: -0.734 local terms energy: -146.412363 where: bonds (distance) C4'-P energy: -31.481 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -33.711 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -453.102738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.102738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.102738 (E_RNA) where: Base-Base interactions energy: -313.169 where: short stacking energy: -133.640 Base-Backbone interact. energy: -0.496 local terms energy: -139.438284 where: bonds (distance) C4'-P energy: -25.744 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -436.387486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.387486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.387486 (E_RNA) where: Base-Base interactions energy: -286.992 where: short stacking energy: -140.760 Base-Backbone interact. energy: -0.908 local terms energy: -148.487455 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -407.262638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.262638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.262638 (E_RNA) where: Base-Base interactions energy: -286.290 where: short stacking energy: -93.476 Base-Backbone interact. energy: -0.126 local terms energy: -121.536211 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -17.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -352.955566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.955566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.955566 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -111.202 Base-Backbone interact. energy: -1.058 local terms energy: -125.034691 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -24.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -330.716244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.716244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.716244 (E_RNA) where: Base-Base interactions energy: -214.703 where: short stacking energy: -89.325 Base-Backbone interact. energy: -0.427 local terms energy: -115.586570 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -231.183294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.183294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.183294 (E_RNA) where: Base-Base interactions energy: -135.513 where: short stacking energy: -68.894 Base-Backbone interact. energy: -0.398 local terms energy: -95.373298 where: bonds (distance) C4'-P energy: -32.068 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -9.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -182.671360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.671360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.671360 (E_RNA) where: Base-Base interactions energy: -100.316 where: short stacking energy: -43.882 Base-Backbone interact. energy: 1.928 local terms energy: -84.283993 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -6.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -174.773582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.773582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.773582 (E_RNA) where: Base-Base interactions energy: -69.685 where: short stacking energy: -51.432 Base-Backbone interact. energy: -0.597 local terms energy: -104.491361 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -5.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -170.239336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.239336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.239336 (E_RNA) where: Base-Base interactions energy: -88.979 where: short stacking energy: -42.675 Base-Backbone interact. energy: -1.473 local terms energy: -79.787303 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -25.742 flat angles P-C4'-P energy: -5.014 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -509.401264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.401264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.401264 (E_RNA) where: Base-Base interactions energy: -365.419 where: short stacking energy: -130.890 Base-Backbone interact. energy: -0.516 local terms energy: -143.466096 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -439.106483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.106483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.106483 (E_RNA) where: Base-Base interactions energy: -295.936 where: short stacking energy: -132.806 Base-Backbone interact. energy: 0.689 local terms energy: -143.859479 where: bonds (distance) C4'-P energy: -29.268 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -445.121064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.121064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.121064 (E_RNA) where: Base-Base interactions energy: -322.028 where: short stacking energy: -130.911 Base-Backbone interact. energy: -0.129 local terms energy: -122.963404 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -22.748 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -390.210096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.210096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.210096 (E_RNA) where: Base-Base interactions energy: -270.303 where: short stacking energy: -96.890 Base-Backbone interact. energy: -1.736 local terms energy: -118.171492 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -26.839 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: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -348.979747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.979747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.979747 (E_RNA) where: Base-Base interactions energy: -240.660 where: short stacking energy: -109.076 Base-Backbone interact. energy: -0.144 local terms energy: -108.176473 where: bonds (distance) C4'-P energy: -18.647 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -361.847079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.847079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.847079 (E_RNA) where: Base-Base interactions energy: -241.021 where: short stacking energy: -100.611 Base-Backbone interact. energy: -0.734 local terms energy: -120.092785 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -24.052 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: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -212.735526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.735526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.735526 (E_RNA) where: Base-Base interactions energy: -107.343 where: short stacking energy: -69.422 Base-Backbone interact. energy: -0.133 local terms energy: -105.259742 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -11.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -226.204745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.204745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.204745 (E_RNA) where: Base-Base interactions energy: -117.521 where: short stacking energy: -65.651 Base-Backbone interact. energy: -0.563 local terms energy: -108.120541 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -13.143 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: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -164.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.492965 (E_RNA) where: Base-Base interactions energy: -79.043 where: short stacking energy: -54.619 Base-Backbone interact. energy: -0.347 local terms energy: -85.103134 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -2.472 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: 10, replica: 9 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -129.267265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.267265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.267265 (E_RNA) where: Base-Base interactions energy: -44.385 where: short stacking energy: -42.005 Base-Backbone interact. energy: 0.784 local terms energy: -85.666330 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -25.001 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: 2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -496.660696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.660696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.660696 (E_RNA) where: Base-Base interactions energy: -349.910 where: short stacking energy: -133.301 Base-Backbone interact. energy: -0.511 local terms energy: -146.239649 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -450.564109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.564109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.564109 (E_RNA) where: Base-Base interactions energy: -310.323 where: short stacking energy: -124.063 Base-Backbone interact. energy: -0.443 local terms energy: -139.797811 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -32.265 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: 4 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -443.290970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.290970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.290970 (E_RNA) where: Base-Base interactions energy: -298.237 where: short stacking energy: -130.167 Base-Backbone interact. energy: -0.882 local terms energy: -144.171686 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -33.985 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -383.017363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.017363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.017363 (E_RNA) where: Base-Base interactions energy: -259.803 where: short stacking energy: -106.091 Base-Backbone interact. energy: 0.751 local terms energy: -123.965849 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -24.638 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: 10 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -347.475884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.475884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.475884 (E_RNA) where: Base-Base interactions energy: -223.369 where: short stacking energy: -98.351 Base-Backbone interact. energy: 0.052 local terms energy: -124.158485 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -21.850 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -25.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -367.317523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.317523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.317523 (E_RNA) where: Base-Base interactions energy: -242.732 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.447 local terms energy: -124.139454 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -31.194 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -242.263922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.263922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.263922 (E_RNA) where: Base-Base interactions energy: -156.972 where: short stacking energy: -68.345 Base-Backbone interact. energy: -0.626 local terms energy: -84.666015 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -7.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -160.313063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.313063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.313063 (E_RNA) where: Base-Base interactions energy: -65.112 where: short stacking energy: -42.248 Base-Backbone interact. energy: -1.502 local terms energy: -94.611291 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -30.617 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: 6.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -220.386876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.386876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.386876 (E_RNA) where: Base-Base interactions energy: -125.910 where: short stacking energy: -65.207 Base-Backbone interact. energy: -1.566 local terms energy: -92.911051 where: bonds (distance) C4'-P energy: -23.217 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -12.115 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: 10, replica: 9 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -122.418763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.418763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.418763 (E_RNA) where: Base-Base interactions energy: -42.214 where: short stacking energy: -37.885 Base-Backbone interact. energy: 1.314 local terms energy: -82.777811 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: 1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -496.259976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.259976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.259976 (E_RNA) where: Base-Base interactions energy: -349.928 where: short stacking energy: -134.237 Base-Backbone interact. energy: -1.231 local terms energy: -145.101157 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -35.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -443.006556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.006556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.006556 (E_RNA) where: Base-Base interactions energy: -308.026 where: short stacking energy: -120.963 Base-Backbone interact. energy: -1.342 local terms energy: -133.638250 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -31.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -436.149820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.149820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.149820 (E_RNA) where: Base-Base interactions energy: -307.842 where: short stacking energy: -136.657 Base-Backbone interact. energy: -0.702 local terms energy: -127.605901 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -13.744 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: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -403.303610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.303610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.303610 (E_RNA) where: Base-Base interactions energy: -264.881 where: short stacking energy: -120.490 Base-Backbone interact. energy: -0.350 local terms energy: -138.072643 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -353.362232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.362232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.362232 (E_RNA) where: Base-Base interactions energy: -236.470 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.110 local terms energy: -116.781718 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -24.786 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -345.922231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.922231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.922231 (E_RNA) where: Base-Base interactions energy: -218.789 where: short stacking energy: -101.649 Base-Backbone interact. energy: -0.169 local terms energy: -126.963772 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -241.256774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.256774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.256774 (E_RNA) where: Base-Base interactions energy: -137.203 where: short stacking energy: -69.957 Base-Backbone interact. energy: -0.659 local terms energy: -103.394765 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -8.598 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: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -158.346692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.346692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.346692 (E_RNA) where: Base-Base interactions energy: -64.631 where: short stacking energy: -51.171 Base-Backbone interact. energy: -0.209 local terms energy: -93.506714 where: bonds (distance) C4'-P energy: -20.137 bonds (distance) P-C4' energy: -27.320 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -7.909 tors. eta vs tors. theta energy: -6.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -180.928956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.928956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.928956 (E_RNA) where: Base-Base interactions energy: -100.237 where: short stacking energy: -55.941 Base-Backbone interact. energy: -1.063 local terms energy: -79.628883 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -7.514 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: 9 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -131.826134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.826134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.826134 (E_RNA) where: Base-Base interactions energy: -50.647 where: short stacking energy: -42.229 Base-Backbone interact. energy: 0.407 local terms energy: -84.886545 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -501.187613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.187613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.187613 (E_RNA) where: Base-Base interactions energy: -354.571 where: short stacking energy: -139.017 Base-Backbone interact. energy: -1.254 local terms energy: -145.362355 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -445.319143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.319143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.319143 (E_RNA) where: Base-Base interactions energy: -313.166 where: short stacking energy: -120.707 Base-Backbone interact. energy: -2.068 local terms energy: -130.085294 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -27.879 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -436.183917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.183917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.183917 (E_RNA) where: Base-Base interactions energy: -295.594 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.741 local terms energy: -139.848770 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -38.639 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: 99 Temperature: 1.050000 Total energy: -391.217594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.217594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.217594 (E_RNA) where: Base-Base interactions energy: -272.996 where: short stacking energy: -112.678 Base-Backbone interact. energy: -0.836 local terms energy: -117.385776 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -25.586 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -356.427428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.427428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.427428 (E_RNA) where: Base-Base interactions energy: -236.217 where: short stacking energy: -111.983 Base-Backbone interact. energy: -0.166 local terms energy: -120.043653 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -27.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -344.208667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.208667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.208667 (E_RNA) where: Base-Base interactions energy: -225.591 where: short stacking energy: -109.150 Base-Backbone interact. energy: 0.504 local terms energy: -119.120758 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -27.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -264.105521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.105521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.105521 (E_RNA) where: Base-Base interactions energy: -171.864 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.362 local terms energy: -92.211344 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -183.471512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.471512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.471512 (E_RNA) where: Base-Base interactions energy: -99.496 where: short stacking energy: -56.623 Base-Backbone interact. energy: -0.399 local terms energy: -83.576546 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -7.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -141.300200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.300200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.300200 (E_RNA) where: Base-Base interactions energy: -59.324 where: short stacking energy: -49.336 Base-Backbone interact. energy: 0.537 local terms energy: -82.513778 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -134.374017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.374017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.374017 (E_RNA) where: Base-Base interactions energy: -57.085 where: short stacking energy: -52.275 Base-Backbone interact. energy: 3.431 local terms energy: -80.719982 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -15.793 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: 1.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -509.319658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.319658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.319658 (E_RNA) where: Base-Base interactions energy: -365.587 where: short stacking energy: -132.239 Base-Backbone interact. energy: 0.416 local terms energy: -144.148393 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -435.240250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.240250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.240250 (E_RNA) where: Base-Base interactions energy: -308.493 where: short stacking energy: -114.444 Base-Backbone interact. energy: -1.356 local terms energy: -125.391556 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -25.748 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: 4 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -446.012137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.012137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.012137 (E_RNA) where: Base-Base interactions energy: -307.560 where: short stacking energy: -139.311 Base-Backbone interact. energy: 0.204 local terms energy: -138.656194 where: bonds (distance) C4'-P energy: -28.835 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -401.136363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.136363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.136363 (E_RNA) where: Base-Base interactions energy: -271.046 where: short stacking energy: -123.180 Base-Backbone interact. energy: -0.213 local terms energy: -129.877885 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -384.341709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.341709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.341709 (E_RNA) where: Base-Base interactions energy: -259.944 where: short stacking energy: -108.712 Base-Backbone interact. energy: -0.269 local terms energy: -124.129438 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -326.669128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.669128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.669128 (E_RNA) where: Base-Base interactions energy: -213.560 where: short stacking energy: -99.752 Base-Backbone interact. energy: -0.142 local terms energy: -112.967013 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.314 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -14.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -201.921660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.921660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.921660 (E_RNA) where: Base-Base interactions energy: -116.186 where: short stacking energy: -65.495 Base-Backbone interact. energy: -0.575 local terms energy: -85.160799 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: 0.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -265.050444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.050444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.050444 (E_RNA) where: Base-Base interactions energy: -154.716 where: short stacking energy: -70.505 Base-Backbone interact. energy: -1.014 local terms energy: -109.319814 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -158.257760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.257760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.257760 (E_RNA) where: Base-Base interactions energy: -56.675 where: short stacking energy: -54.414 Base-Backbone interact. energy: -0.323 local terms energy: -101.259140 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -10.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -134.916429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.916429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.916429 (E_RNA) where: Base-Base interactions energy: -58.080 where: short stacking energy: -44.768 Base-Backbone interact. energy: 1.514 local terms energy: -78.350022 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -16.454 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: 101 Temperature: 0.900000 Total energy: -495.334808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.334808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.334808 (E_RNA) where: Base-Base interactions energy: -348.215 where: short stacking energy: -130.286 Base-Backbone interact. energy: -1.379 local terms energy: -145.741354 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -29.561 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: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -441.563046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.563046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.563046 (E_RNA) where: Base-Base interactions energy: -297.719 where: short stacking energy: -133.051 Base-Backbone interact. energy: -0.936 local terms energy: -142.907822 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -39.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -439.540064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.540064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.540064 (E_RNA) where: Base-Base interactions energy: -318.425 where: short stacking energy: -118.832 Base-Backbone interact. energy: -3.156 local terms energy: -117.984966 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -28.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -426.914261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.914261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.914261 (E_RNA) where: Base-Base interactions energy: -289.911 where: short stacking energy: -116.903 Base-Backbone interact. energy: 0.473 local terms energy: -137.476252 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -33.412 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -379.924026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.924026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.924026 (E_RNA) where: Base-Base interactions energy: -264.681 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.979 local terms energy: -114.264027 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -21.069 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -27.403 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: 6, replica: 3 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -342.354553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.354553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.354553 (E_RNA) where: Base-Base interactions energy: -227.852 where: short stacking energy: -101.720 Base-Backbone interact. energy: -0.472 local terms energy: -114.221241 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -237.598893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.598893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.598893 (E_RNA) where: Base-Base interactions energy: -145.109 where: short stacking energy: -73.463 Base-Backbone interact. energy: -0.293 local terms energy: -92.196791 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -7.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -284.112178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.112178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.112178 (E_RNA) where: Base-Base interactions energy: -193.940 where: short stacking energy: -72.101 Base-Backbone interact. energy: 0.611 local terms energy: -90.783199 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -11.310 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -144.074280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.074280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.074280 (E_RNA) where: Base-Base interactions energy: -55.256 where: short stacking energy: -45.742 Base-Backbone interact. energy: -0.369 local terms energy: -88.449292 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -18.085 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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -171.767805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.767805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.767805 (E_RNA) where: Base-Base interactions energy: -78.241 where: short stacking energy: -49.845 Base-Backbone interact. energy: 2.929 local terms energy: -96.455455 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -5.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -507.285905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.285905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.285905 (E_RNA) where: Base-Base interactions energy: -359.260 where: short stacking energy: -129.154 Base-Backbone interact. energy: -0.896 local terms energy: -147.129524 where: bonds (distance) C4'-P energy: -33.649 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -29.761 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: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -446.129365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.129365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.129365 (E_RNA) where: Base-Base interactions energy: -293.789 where: short stacking energy: -131.296 Base-Backbone interact. energy: 0.564 local terms energy: -152.904757 where: bonds (distance) C4'-P energy: -25.213 bonds (distance) P-C4' energy: -31.391 flat angles C4'-P-C4' energy: -32.375 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -421.473822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.473822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.473822 (E_RNA) where: Base-Base interactions energy: -288.906 where: short stacking energy: -134.134 Base-Backbone interact. energy: -1.188 local terms energy: -131.379238 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -25.680 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -32.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -431.123917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.123917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.123917 (E_RNA) where: Base-Base interactions energy: -303.268 where: short stacking energy: -112.511 Base-Backbone interact. energy: 0.987 local terms energy: -128.842356 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -35.213 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -29.755 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: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -367.179785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.179785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.179785 (E_RNA) where: Base-Base interactions energy: -246.566 where: short stacking energy: -83.562 Base-Backbone interact. energy: -1.942 local terms energy: -118.671726 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -30.792 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -359.815385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.815385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.815385 (E_RNA) where: Base-Base interactions energy: -248.317 where: short stacking energy: -100.725 Base-Backbone interact. energy: -0.523 local terms energy: -110.975407 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -17.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -273.168724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.168724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.168724 (E_RNA) where: Base-Base interactions energy: -166.129 where: short stacking energy: -83.108 Base-Backbone interact. energy: -1.127 local terms energy: -105.912655 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -222.197118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.197118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.197118 (E_RNA) where: Base-Base interactions energy: -118.822 where: short stacking energy: -65.582 Base-Backbone interact. energy: -0.312 local terms energy: -103.062989 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -9.237 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: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -147.702545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.702545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.702545 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -51.152 Base-Backbone interact. energy: 0.077 local terms energy: -95.715528 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -7.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -134.201931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.201931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.201931 (E_RNA) where: Base-Base interactions energy: -49.196 where: short stacking energy: -22.052 Base-Backbone interact. energy: -0.396 local terms energy: -84.610212 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -27.850 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: 10.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -502.670619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.670619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.670619 (E_RNA) where: Base-Base interactions energy: -362.146 where: short stacking energy: -132.645 Base-Backbone interact. energy: -0.911 local terms energy: -139.614412 where: bonds (distance) C4'-P energy: -25.909 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -31.840 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -443.941801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.941801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.941801 (E_RNA) where: Base-Base interactions energy: -298.758 where: short stacking energy: -142.419 Base-Backbone interact. energy: 0.934 local terms energy: -146.117339 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -411.311742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.311742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.311742 (E_RNA) where: Base-Base interactions energy: -272.913 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.885 local terms energy: -137.512923 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -28.070 flat angles C4'-P-C4' energy: -30.412 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -25.662 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: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -443.303235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.303235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.303235 (E_RNA) where: Base-Base interactions energy: -315.923 where: short stacking energy: -111.134 Base-Backbone interact. energy: -1.758 local terms energy: -125.621969 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -29.796 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -21.347 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: 10 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -388.672158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.672158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.672158 (E_RNA) where: Base-Base interactions energy: -265.392 where: short stacking energy: -106.542 Base-Backbone interact. energy: -0.147 local terms energy: -123.133808 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -26.628 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: 6, replica: 3 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -358.112183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.112183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.112183 (E_RNA) where: Base-Base interactions energy: -238.290 where: short stacking energy: -102.187 Base-Backbone interact. energy: -0.638 local terms energy: -119.183891 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -19.825 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: 1 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -241.906049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.906049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.906049 (E_RNA) where: Base-Base interactions energy: -139.251 where: short stacking energy: -70.499 Base-Backbone interact. energy: -0.163 local terms energy: -102.491925 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -14.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -241.739077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.739077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.739077 (E_RNA) where: Base-Base interactions energy: -146.456 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.559 local terms energy: -94.724394 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -11.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -187.439406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.439406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.439406 (E_RNA) where: Base-Base interactions energy: -90.245 where: short stacking energy: -57.128 Base-Backbone interact. energy: -0.915 local terms energy: -96.279049 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -145.834795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.834795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.834795 (E_RNA) where: Base-Base interactions energy: -61.584 where: short stacking energy: -48.276 Base-Backbone interact. energy: -0.764 local terms energy: -83.932013 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -12.252 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -6.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -514.112261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.112261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.112261 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -139.901 Base-Backbone interact. energy: -0.651 local terms energy: -152.418300 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -34.322 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -34.156 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: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -445.292937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.292937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.292937 (E_RNA) where: Base-Base interactions energy: -302.220 where: short stacking energy: -126.678 Base-Backbone interact. energy: 2.047 local terms energy: -145.120324 where: bonds (distance) C4'-P energy: -31.611 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -30.083 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -431.288155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.288155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.288155 (E_RNA) where: Base-Base interactions energy: -299.462 where: short stacking energy: -126.796 Base-Backbone interact. energy: -1.439 local terms energy: -130.387581 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -383.115111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.115111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.115111 (E_RNA) where: Base-Base interactions energy: -258.654 where: short stacking energy: -119.708 Base-Backbone interact. energy: -0.506 local terms energy: -123.954427 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -380.772746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.772746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.772746 (E_RNA) where: Base-Base interactions energy: -260.284 where: short stacking energy: -114.813 Base-Backbone interact. energy: -0.482 local terms energy: -120.006564 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -25.892 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -32.127 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: 6, replica: 10 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -386.816506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.816506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.816506 (E_RNA) where: Base-Base interactions energy: -266.747 where: short stacking energy: -101.705 Base-Backbone interact. energy: -0.821 local terms energy: -119.326171 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -221.850634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.850634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.850634 (E_RNA) where: Base-Base interactions energy: -125.960 where: short stacking energy: -66.890 Base-Backbone interact. energy: -0.289 local terms energy: -95.600914 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -29.959 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -11.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -231.103618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.103618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.103618 (E_RNA) where: Base-Base interactions energy: -141.876 where: short stacking energy: -58.134 Base-Backbone interact. energy: -0.158 local terms energy: -89.069280 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -136.076515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.076515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.076515 (E_RNA) where: Base-Base interactions energy: -61.278 where: short stacking energy: -56.464 Base-Backbone interact. energy: -0.619 local terms energy: -74.179816 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -158.457890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.457890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.457890 (E_RNA) where: Base-Base interactions energy: -67.753 where: short stacking energy: -51.543 Base-Backbone interact. energy: -1.239 local terms energy: -89.466694 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: 1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -505.728669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.728669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.728669 (E_RNA) where: Base-Base interactions energy: -356.051 where: short stacking energy: -124.588 Base-Backbone interact. energy: -1.502 local terms energy: -148.175782 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -35.266 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -444.965259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.965259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.965259 (E_RNA) where: Base-Base interactions energy: -303.929 where: short stacking energy: -143.777 Base-Backbone interact. energy: -1.108 local terms energy: -140.134983 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.007 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: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -419.053405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.053405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.053405 (E_RNA) where: Base-Base interactions energy: -291.269 where: short stacking energy: -106.600 Base-Backbone interact. energy: -1.056 local terms energy: -126.728359 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -26.543 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -392.761233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.761233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.761233 (E_RNA) where: Base-Base interactions energy: -264.780 where: short stacking energy: -106.824 Base-Backbone interact. energy: 0.793 local terms energy: -128.920450 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -384.497947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.497947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.497947 (E_RNA) where: Base-Base interactions energy: -258.747 where: short stacking energy: -95.383 Base-Backbone interact. energy: 0.382 local terms energy: -126.133519 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -376.273031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.273031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.273031 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -113.742 Base-Backbone interact. energy: 5.569 local terms energy: -116.155608 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -23.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -241.164484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.164484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.164484 (E_RNA) where: Base-Base interactions energy: -146.214 where: short stacking energy: -61.667 Base-Backbone interact. energy: -0.597 local terms energy: -94.353071 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -3.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -254.105538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.105538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.105538 (E_RNA) where: Base-Base interactions energy: -155.155 where: short stacking energy: -65.236 Base-Backbone interact. energy: -0.338 local terms energy: -98.612469 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -6.550 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: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -132.963042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.963042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.963042 (E_RNA) where: Base-Base interactions energy: -45.940 where: short stacking energy: -41.836 Base-Backbone interact. energy: -0.890 local terms energy: -86.132884 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: 4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -153.518824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.518824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.518824 (E_RNA) where: Base-Base interactions energy: -64.377 where: short stacking energy: -64.457 Base-Backbone interact. energy: -0.030 local terms energy: -89.112140 where: bonds (distance) C4'-P energy: -24.812 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -8.721 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: 106 Temperature: 0.900000 Total energy: -501.067962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.067962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.067962 (E_RNA) where: Base-Base interactions energy: -358.018 where: short stacking energy: -135.605 Base-Backbone interact. energy: -1.508 local terms energy: -141.762204 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.111 flat angles P-C4'-P energy: -25.994 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: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -435.311156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.311156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.311156 (E_RNA) where: Base-Base interactions energy: -288.828 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.089 local terms energy: -146.394308 where: bonds (distance) C4'-P energy: -28.593 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -36.743 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: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -427.464208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.464208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.464208 (E_RNA) where: Base-Base interactions energy: -295.105 where: short stacking energy: -107.870 Base-Backbone interact. energy: -1.056 local terms energy: -131.302643 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -27.005 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: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -396.934091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.934091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.934091 (E_RNA) where: Base-Base interactions energy: -280.188 where: short stacking energy: -120.796 Base-Backbone interact. energy: -1.400 local terms energy: -115.345639 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -20.351 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -371.155613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.155613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.155613 (E_RNA) where: Base-Base interactions energy: -252.382 where: short stacking energy: -106.138 Base-Backbone interact. energy: 1.762 local terms energy: -120.535438 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.537 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: 6, replica: 10 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -370.043855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.043855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.043855 (E_RNA) where: Base-Base interactions energy: -246.636 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.458 local terms energy: -123.604913 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -27.384 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -28.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -225.060252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.060252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.060252 (E_RNA) where: Base-Base interactions energy: -136.850 where: short stacking energy: -85.505 Base-Backbone interact. energy: -2.750 local terms energy: -85.460710 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -10.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -246.616155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.616155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.616155 (E_RNA) where: Base-Base interactions energy: -149.186 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.570 local terms energy: -97.354278 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -10.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -141.597998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.597998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.597998 (E_RNA) where: Base-Base interactions energy: -54.018 where: short stacking energy: -39.959 Base-Backbone interact. energy: 0.629 local terms energy: -88.208465 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -126.638072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.638072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.638072 (E_RNA) where: Base-Base interactions energy: -35.676 where: short stacking energy: -32.619 Base-Backbone interact. energy: -1.413 local terms energy: -89.639621 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: 0.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -495.033091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.033091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.033091 (E_RNA) where: Base-Base interactions energy: -353.463 where: short stacking energy: -129.856 Base-Backbone interact. energy: -1.933 local terms energy: -139.637309 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -442.064966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.064966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.064966 (E_RNA) where: Base-Base interactions energy: -298.139 where: short stacking energy: -136.650 Base-Backbone interact. energy: -1.187 local terms energy: -142.739136 where: bonds (distance) C4'-P energy: -28.445 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -41.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -440.415991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.415991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.415991 (E_RNA) where: Base-Base interactions energy: -309.223 where: short stacking energy: -109.520 Base-Backbone interact. energy: -0.601 local terms energy: -130.592313 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -29.267 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -415.142975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.142975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.142975 (E_RNA) where: Base-Base interactions energy: -288.696 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.681 local terms energy: -125.766581 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -29.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -380.490694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.490694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.490694 (E_RNA) where: Base-Base interactions energy: -259.808 where: short stacking energy: -105.966 Base-Backbone interact. energy: -0.700 local terms energy: -119.982261 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -363.310919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.310919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.310919 (E_RNA) where: Base-Base interactions energy: -245.669 where: short stacking energy: -121.532 Base-Backbone interact. energy: -0.364 local terms energy: -117.278254 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -29.575 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: 7, replica: 7 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -258.678777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.678777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.678777 (E_RNA) where: Base-Base interactions energy: -156.937 where: short stacking energy: -83.018 Base-Backbone interact. energy: 1.804 local terms energy: -103.545776 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -10.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -168.377949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.377949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.377949 (E_RNA) where: Base-Base interactions energy: -66.913 where: short stacking energy: -47.266 Base-Backbone interact. energy: -0.278 local terms energy: -101.186517 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -13.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -206.776377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.776377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.776377 (E_RNA) where: Base-Base interactions energy: -102.889 where: short stacking energy: -54.484 Base-Backbone interact. energy: -0.439 local terms energy: -103.448376 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -17.210 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: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -128.717584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.717584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.717584 (E_RNA) where: Base-Base interactions energy: -46.174 where: short stacking energy: -37.777 Base-Backbone interact. energy: -1.426 local terms energy: -81.117858 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: 7.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -490.025077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.025077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.025077 (E_RNA) where: Base-Base interactions energy: -348.827 where: short stacking energy: -135.934 Base-Backbone interact. energy: -0.897 local terms energy: -140.841452 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -437.197707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.197707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.197707 (E_RNA) where: Base-Base interactions energy: -289.498 where: short stacking energy: -133.781 Base-Backbone interact. energy: -0.077 local terms energy: -147.623422 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -41.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -422.420627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.420627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.420627 (E_RNA) where: Base-Base interactions energy: -279.503 where: short stacking energy: -130.398 Base-Backbone interact. energy: 1.465 local terms energy: -144.382801 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -35.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -433.511447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.511447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.511447 (E_RNA) where: Base-Base interactions energy: -300.503 where: short stacking energy: -118.291 Base-Backbone interact. energy: -1.408 local terms energy: -131.599857 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -31.862 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: 6 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -377.936696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.936696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.936696 (E_RNA) where: Base-Base interactions energy: -252.974 where: short stacking energy: -106.795 Base-Backbone interact. energy: -1.423 local terms energy: -123.539621 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.438 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -367.976868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.976868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.976868 (E_RNA) where: Base-Base interactions energy: -254.973 where: short stacking energy: -109.666 Base-Backbone interact. energy: -0.962 local terms energy: -112.041741 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -241.245249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.245249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.245249 (E_RNA) where: Base-Base interactions energy: -136.884 where: short stacking energy: -83.113 Base-Backbone interact. energy: 1.159 local terms energy: -105.519296 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -164.930668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.930668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.930668 (E_RNA) where: Base-Base interactions energy: -76.485 where: short stacking energy: -40.639 Base-Backbone interact. energy: 0.574 local terms energy: -89.019855 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -223.607254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.607254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.607254 (E_RNA) where: Base-Base interactions energy: -135.033 where: short stacking energy: -70.453 Base-Backbone interact. energy: -0.081 local terms energy: -88.493105 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -6.122 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: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -129.431749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.431749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.431749 (E_RNA) where: Base-Base interactions energy: -45.532 where: short stacking energy: -44.687 Base-Backbone interact. energy: -0.176 local terms energy: -83.724678 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -30.957 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: 5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -507.111742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.111742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.111742 (E_RNA) where: Base-Base interactions energy: -353.603 where: short stacking energy: -138.611 Base-Backbone interact. energy: -1.529 local terms energy: -152.157761 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -23.522 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -458.651610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.651610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.651610 (E_RNA) where: Base-Base interactions energy: -312.579 where: short stacking energy: -148.281 Base-Backbone interact. energy: -0.534 local terms energy: -145.539023 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.960 flat angles C4'-P-C4' energy: -35.431 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -37.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -426.619790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.619790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.619790 (E_RNA) where: Base-Base interactions energy: -292.494 where: short stacking energy: -118.755 Base-Backbone interact. energy: -0.507 local terms energy: -133.619006 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -35.834 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -420.921871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.921871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.921871 (E_RNA) where: Base-Base interactions energy: -292.494 where: short stacking energy: -109.479 Base-Backbone interact. energy: -0.077 local terms energy: -128.350847 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -397.543570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.543570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.543570 (E_RNA) where: Base-Base interactions energy: -276.476 where: short stacking energy: -107.883 Base-Backbone interact. energy: 0.280 local terms energy: -121.348277 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -355.124503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.124503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.124503 (E_RNA) where: Base-Base interactions energy: -235.660 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.610 local terms energy: -118.854703 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -27.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -244.009573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.009573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.009573 (E_RNA) where: Base-Base interactions energy: -138.412 where: short stacking energy: -65.551 Base-Backbone interact. energy: -0.340 local terms energy: -105.257565 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -9.771 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: 1 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -283.986380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.986380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.986380 (E_RNA) where: Base-Base interactions energy: -181.288 where: short stacking energy: -83.266 Base-Backbone interact. energy: -0.072 local terms energy: -102.625988 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -19.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -142.890087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.890087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.890087 (E_RNA) where: Base-Base interactions energy: -60.854 where: short stacking energy: -32.262 Base-Backbone interact. energy: -0.774 local terms energy: -81.261538 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: 3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -139.656563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.656563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.656563 (E_RNA) where: Base-Base interactions energy: -79.281 where: short stacking energy: -52.718 Base-Backbone interact. energy: 0.471 local terms energy: -60.846168 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: 0.758 tors. eta vs tors. theta energy: -3.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -489.937892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.937892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.937892 (E_RNA) where: Base-Base interactions energy: -346.400 where: short stacking energy: -131.317 Base-Backbone interact. energy: -0.014 local terms energy: -143.523716 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -437.292328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.292328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.292328 (E_RNA) where: Base-Base interactions energy: -303.487 where: short stacking energy: -142.573 Base-Backbone interact. energy: -0.641 local terms energy: -133.163920 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.766 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -40.725 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: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -447.251988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.251988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.251988 (E_RNA) where: Base-Base interactions energy: -313.808 where: short stacking energy: -127.866 Base-Backbone interact. energy: -0.296 local terms energy: -133.147899 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -29.676 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: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -412.941057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.941057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.941057 (E_RNA) where: Base-Base interactions energy: -287.401 where: short stacking energy: -99.126 Base-Backbone interact. energy: -0.617 local terms energy: -124.923576 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -22.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -408.655376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.655376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.655376 (E_RNA) where: Base-Base interactions energy: -289.800 where: short stacking energy: -114.665 Base-Backbone interact. energy: -0.656 local terms energy: -118.198821 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -28.214 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -22.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -367.763332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.763332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.763332 (E_RNA) where: Base-Base interactions energy: -251.438 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.004 local terms energy: -116.321304 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -12.304 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: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -304.347634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.347634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.347634 (E_RNA) where: Base-Base interactions energy: -191.490 where: short stacking energy: -84.150 Base-Backbone interact. energy: 0.756 local terms energy: -114.493155 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -229.631114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.631114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.631114 (E_RNA) where: Base-Base interactions energy: -138.145 where: short stacking energy: -81.383 Base-Backbone interact. energy: 0.190 local terms energy: -91.675794 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -19.543 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -13.703 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: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -146.357980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.357980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.357980 (E_RNA) where: Base-Base interactions energy: -65.500 where: short stacking energy: -48.076 Base-Backbone interact. energy: 0.781 local terms energy: -81.638198 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -124.506471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.506471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.506471 (E_RNA) where: Base-Base interactions energy: -48.284 where: short stacking energy: -47.791 Base-Backbone interact. energy: 1.326 local terms energy: -77.548063 where: bonds (distance) C4'-P energy: -14.879 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -9.183 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -497.877842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.877842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.877842 (E_RNA) where: Base-Base interactions energy: -352.114 where: short stacking energy: -146.448 Base-Backbone interact. energy: -0.707 local terms energy: -145.056853 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -23.581 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -451.474649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.474649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.474649 (E_RNA) where: Base-Base interactions energy: -294.461 where: short stacking energy: -130.150 Base-Backbone interact. energy: -1.741 local terms energy: -155.273427 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -31.719 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -42.845 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: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -462.899744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.899744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.899744 (E_RNA) where: Base-Base interactions energy: -317.180 where: short stacking energy: -130.675 Base-Backbone interact. energy: -0.969 local terms energy: -144.750258 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -38.640 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: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -417.607682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.607682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.607682 (E_RNA) where: Base-Base interactions energy: -297.520 where: short stacking energy: -100.693 Base-Backbone interact. energy: -0.372 local terms energy: -119.715209 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -23.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -393.118756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.118756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.118756 (E_RNA) where: Base-Base interactions energy: -280.782 where: short stacking energy: -99.660 Base-Backbone interact. energy: -1.255 local terms energy: -111.082245 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -321.684793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.684793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.684793 (E_RNA) where: Base-Base interactions energy: -200.700 where: short stacking energy: -77.817 Base-Backbone interact. energy: -0.458 local terms energy: -120.527167 where: bonds (distance) C4'-P energy: -28.863 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -13.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -335.491956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.491956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.491956 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -99.984 Base-Backbone interact. energy: -0.246 local terms energy: -105.499000 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -16.925 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -145.340118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.340118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.340118 (E_RNA) where: Base-Base interactions energy: -45.264 where: short stacking energy: -40.312 Base-Backbone interact. energy: 0.318 local terms energy: -100.393729 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -206.980032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.980032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.980032 (E_RNA) where: Base-Base interactions energy: -122.020 where: short stacking energy: -64.791 Base-Backbone interact. energy: -0.354 local terms energy: -84.605925 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -130.142289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.142289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.142289 (E_RNA) where: Base-Base interactions energy: -53.596 where: short stacking energy: -42.523 Base-Backbone interact. energy: 0.986 local terms energy: -77.531928 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -4.367 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: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -502.203599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.203599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.203599 (E_RNA) where: Base-Base interactions energy: -356.706 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.872 local terms energy: -144.625503 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -35.994 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -454.054237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.054237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.054237 (E_RNA) where: Base-Base interactions energy: -302.806 where: short stacking energy: -139.890 Base-Backbone interact. energy: -0.081 local terms energy: -151.167729 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -473.594069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.594069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.594069 (E_RNA) where: Base-Base interactions energy: -331.506 where: short stacking energy: -124.972 Base-Backbone interact. energy: -0.933 local terms energy: -141.154857 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -32.346 flat angles P-C4'-P energy: -24.055 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: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -437.959051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.959051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.959051 (E_RNA) where: Base-Base interactions energy: -306.529 where: short stacking energy: -110.374 Base-Backbone interact. energy: 0.638 local terms energy: -132.068616 where: bonds (distance) C4'-P energy: -22.883 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -27.577 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: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -419.039431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.039431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.039431 (E_RNA) where: Base-Base interactions energy: -305.738 where: short stacking energy: -103.393 Base-Backbone interact. energy: 0.513 local terms energy: -113.815042 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -19.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -339.288166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.288166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.288166 (E_RNA) where: Base-Base interactions energy: -221.518 where: short stacking energy: -104.903 Base-Backbone interact. energy: -0.331 local terms energy: -117.439191 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -21.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -341.270223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.270223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.270223 (E_RNA) where: Base-Base interactions energy: -225.793 where: short stacking energy: -100.216 Base-Backbone interact. energy: -0.114 local terms energy: -115.363884 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -18.139 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: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -137.378221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.378221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.378221 (E_RNA) where: Base-Base interactions energy: -47.827 where: short stacking energy: -36.396 Base-Backbone interact. energy: 0.038 local terms energy: -90.018110 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -227.426390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.426390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.426390 (E_RNA) where: Base-Base interactions energy: -144.394 where: short stacking energy: -79.660 Base-Backbone interact. energy: -0.427 local terms energy: -83.522058 where: bonds (distance) C4'-P energy: -21.036 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -123.305084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.305084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.305084 (E_RNA) where: Base-Base interactions energy: -43.190 where: short stacking energy: -31.118 Base-Backbone interact. energy: -2.395 local terms energy: -77.720657 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -15.689 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: 113 Temperature: 0.900000 Total energy: -518.689237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.689237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.689237 (E_RNA) where: Base-Base interactions energy: -370.051 where: short stacking energy: -137.140 Base-Backbone interact. energy: -2.123 local terms energy: -146.515108 where: bonds (distance) C4'-P energy: -24.406 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -37.578 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -482.043743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.043743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.043743 (E_RNA) where: Base-Base interactions energy: -332.585 where: short stacking energy: -131.438 Base-Backbone interact. energy: -0.664 local terms energy: -148.794492 where: bonds (distance) C4'-P energy: -31.363 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -427.630949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.630949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.630949 (E_RNA) where: Base-Base interactions energy: -284.289 where: short stacking energy: -132.908 Base-Backbone interact. energy: -0.050 local terms energy: -143.291965 where: bonds (distance) C4'-P energy: -30.863 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -40.534 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -412.929372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.929372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.929372 (E_RNA) where: Base-Base interactions energy: -287.916 where: short stacking energy: -108.863 Base-Backbone interact. energy: -0.045 local terms energy: -124.968441 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -24.759 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: 113 Temperature: 1.100000 Total energy: -420.314506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.314506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.314506 (E_RNA) where: Base-Base interactions energy: -290.915 where: short stacking energy: -113.989 Base-Backbone interact. energy: 1.595 local terms energy: -130.994746 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -27.881 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: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -353.817454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.817454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.817454 (E_RNA) where: Base-Base interactions energy: -233.037 where: short stacking energy: -95.767 Base-Backbone interact. energy: -0.645 local terms energy: -120.135701 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -24.342 tors. eta vs tors. theta energy: -16.974 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: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -331.711423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.711423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.711423 (E_RNA) where: Base-Base interactions energy: -218.897 where: short stacking energy: -104.815 Base-Backbone interact. energy: -0.727 local terms energy: -112.087389 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -15.223 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: 8, replica: 7 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -220.652320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.652320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.652320 (E_RNA) where: Base-Base interactions energy: -126.868 where: short stacking energy: -63.338 Base-Backbone interact. energy: 0.644 local terms energy: -94.429122 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -19.727 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -7.500 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: 9, replica: 9 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -133.641462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.641462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.641462 (E_RNA) where: Base-Base interactions energy: -44.088 where: short stacking energy: -39.238 Base-Backbone interact. energy: 1.227 local terms energy: -90.784374 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -122.532165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.532165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.532165 (E_RNA) where: Base-Base interactions energy: -34.855 where: short stacking energy: -22.264 Base-Backbone interact. energy: 0.807 local terms energy: -88.484461 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -30.845 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: 3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -517.893961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.893961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.893961 (E_RNA) where: Base-Base interactions energy: -371.887 where: short stacking energy: -143.324 Base-Backbone interact. energy: -1.369 local terms energy: -144.637398 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -477.074913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.074913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.074913 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -140.228 Base-Backbone interact. energy: -0.574 local terms energy: -137.999311 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -33.958 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -435.399235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.399235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.399235 (E_RNA) where: Base-Base interactions energy: -304.768 where: short stacking energy: -124.563 Base-Backbone interact. energy: -0.405 local terms energy: -130.226376 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -31.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -421.091876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.091876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.091876 (E_RNA) where: Base-Base interactions energy: -285.763 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.067 local terms energy: -135.261591 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -413.376895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.376895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.376895 (E_RNA) where: Base-Base interactions energy: -289.020 where: short stacking energy: -125.032 Base-Backbone interact. energy: 0.701 local terms energy: -125.057207 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -357.463851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.463851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.463851 (E_RNA) where: Base-Base interactions energy: -237.348 where: short stacking energy: -105.321 Base-Backbone interact. energy: -0.802 local terms energy: -119.313841 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -24.530 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: 7, replica: 1 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -324.472328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.472328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.472328 (E_RNA) where: Base-Base interactions energy: -205.133 where: short stacking energy: -90.962 Base-Backbone interact. energy: -0.055 local terms energy: -119.284221 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -223.774503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.774503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.774503 (E_RNA) where: Base-Base interactions energy: -127.751 where: short stacking energy: -67.444 Base-Backbone interact. energy: -0.145 local terms energy: -95.878714 where: bonds (distance) C4'-P energy: -19.599 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -12.816 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: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -138.965245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.965245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.965245 (E_RNA) where: Base-Base interactions energy: -46.742 where: short stacking energy: -31.917 Base-Backbone interact. energy: -0.299 local terms energy: -91.992552 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -32.864 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: 3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -126.805668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.805668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.805668 (E_RNA) where: Base-Base interactions energy: -50.020 where: short stacking energy: -33.077 Base-Backbone interact. energy: -0.368 local terms energy: -76.707990 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: 6.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -521.681498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.681498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.681498 (E_RNA) where: Base-Base interactions energy: -371.645 where: short stacking energy: -141.329 Base-Backbone interact. energy: -0.736 local terms energy: -149.300516 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -39.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -478.588602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.588602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.588602 (E_RNA) where: Base-Base interactions energy: -330.730 where: short stacking energy: -129.719 Base-Backbone interact. energy: -1.002 local terms energy: -146.855977 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -33.729 flat angles C4'-P-C4' energy: -30.829 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -39.873 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: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -430.866740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.866740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.866740 (E_RNA) where: Base-Base interactions energy: -308.414 where: short stacking energy: -122.453 Base-Backbone interact. energy: -1.488 local terms energy: -120.965236 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -29.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -415.910657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.910657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.910657 (E_RNA) where: Base-Base interactions energy: -279.131 where: short stacking energy: -129.472 Base-Backbone interact. energy: -0.817 local terms energy: -135.962172 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -39.535 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: 115 Temperature: 1.100000 Total energy: -416.737333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.737333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.737333 (E_RNA) where: Base-Base interactions energy: -290.331 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.637 local terms energy: -125.769826 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -32.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -343.859292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.859292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.859292 (E_RNA) where: Base-Base interactions energy: -227.965 where: short stacking energy: -87.650 Base-Backbone interact. energy: -0.765 local terms energy: -115.129407 where: bonds (distance) C4'-P energy: -23.212 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -316.312414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.312414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.312414 (E_RNA) where: Base-Base interactions energy: -201.758 where: short stacking energy: -95.789 Base-Backbone interact. energy: 0.252 local terms energy: -114.805884 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -155.683958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.683958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.683958 (E_RNA) where: Base-Base interactions energy: -58.097 where: short stacking energy: -45.416 Base-Backbone interact. energy: -0.655 local terms energy: -96.931486 where: bonds (distance) C4'-P energy: -26.484 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -7.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -229.316579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.316579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.316579 (E_RNA) where: Base-Base interactions energy: -151.414 where: short stacking energy: -61.206 Base-Backbone interact. energy: -1.184 local terms energy: -77.119977 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -5.650 tors. eta vs tors. theta energy: -3.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -135.960397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.960397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.960397 (E_RNA) where: Base-Base interactions energy: -45.317 where: short stacking energy: -38.254 Base-Backbone interact. energy: -0.159 local terms energy: -90.484369 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -30.097 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -518.907552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.907552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.907552 (E_RNA) where: Base-Base interactions energy: -364.604 where: short stacking energy: -140.656 Base-Backbone interact. energy: -1.532 local terms energy: -152.772209 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -37.434 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: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -486.014899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.014899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.014899 (E_RNA) where: Base-Base interactions energy: -338.767 where: short stacking energy: -145.038 Base-Backbone interact. energy: -0.437 local terms energy: -146.811326 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -439.530403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.530403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.530403 (E_RNA) where: Base-Base interactions energy: -298.508 where: short stacking energy: -145.953 Base-Backbone interact. energy: -0.292 local terms energy: -140.730776 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -37.515 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: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -419.099136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.099136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.099136 (E_RNA) where: Base-Base interactions energy: -289.869 where: short stacking energy: -123.490 Base-Backbone interact. energy: -0.680 local terms energy: -128.549503 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -30.690 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: 5, replica: 8 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -404.684643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.684643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.684643 (E_RNA) where: Base-Base interactions energy: -284.856 where: short stacking energy: -106.074 Base-Backbone interact. energy: -0.973 local terms energy: -118.855866 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -21.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -324.704281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.704281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.704281 (E_RNA) where: Base-Base interactions energy: -219.378 where: short stacking energy: -98.552 Base-Backbone interact. energy: -0.125 local terms energy: -105.200357 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -15.281 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -358.800970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.800970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.800970 (E_RNA) where: Base-Base interactions energy: -247.341 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.104 local terms energy: -111.355987 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -242.596327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.596327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.596327 (E_RNA) where: Base-Base interactions energy: -143.219 where: short stacking energy: -72.350 Base-Backbone interact. energy: -0.468 local terms energy: -98.909384 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -10.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -247.318970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.318970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.318970 (E_RNA) where: Base-Base interactions energy: -145.621 where: short stacking energy: -67.545 Base-Backbone interact. energy: -0.449 local terms energy: -101.249056 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -15.763 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -145.338383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.338383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.338383 (E_RNA) where: Base-Base interactions energy: -69.157 where: short stacking energy: -37.081 Base-Backbone interact. energy: 0.423 local terms energy: -76.895575 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: 3.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -514.214697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.214697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.214697 (E_RNA) where: Base-Base interactions energy: -367.239 where: short stacking energy: -140.991 Base-Backbone interact. energy: -1.958 local terms energy: -145.017657 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -35.833 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: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -494.236707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.236707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236707 (E_RNA) where: Base-Base interactions energy: -351.034 where: short stacking energy: -141.285 Base-Backbone interact. energy: -1.364 local terms energy: -141.838432 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -27.586 flat angles P-C4'-P energy: -23.783 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -434.970346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.970346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.970346 (E_RNA) where: Base-Base interactions energy: -307.265 where: short stacking energy: -140.021 Base-Backbone interact. energy: -1.044 local terms energy: -126.661346 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -30.990 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: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -445.708392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.708392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.708392 (E_RNA) where: Base-Base interactions energy: -311.054 where: short stacking energy: -123.256 Base-Backbone interact. energy: -1.200 local terms energy: -133.453906 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -19.637 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -392.822534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.822534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.822534 (E_RNA) where: Base-Base interactions energy: -265.091 where: short stacking energy: -108.732 Base-Backbone interact. energy: -0.939 local terms energy: -126.791735 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -24.374 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: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -364.571865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.571865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.571865 (E_RNA) where: Base-Base interactions energy: -248.172 where: short stacking energy: -117.824 Base-Backbone interact. energy: -0.144 local terms energy: -116.255522 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -25.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -268.564391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.564391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.564391 (E_RNA) where: Base-Base interactions energy: -162.785 where: short stacking energy: -73.264 Base-Backbone interact. energy: 0.025 local terms energy: -105.970360 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -283.397423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.397423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.397423 (E_RNA) where: Base-Base interactions energy: -172.979 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.380 local terms energy: -110.037608 where: bonds (distance) C4'-P energy: -16.556 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -20.407 tors. eta vs tors. theta energy: -15.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -239.434964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.434964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.434964 (E_RNA) where: Base-Base interactions energy: -151.005 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.543 local terms energy: -87.886672 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -9.709 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -131.899078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.899078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.899078 (E_RNA) where: Base-Base interactions energy: -56.523 where: short stacking energy: -42.503 Base-Backbone interact. energy: -0.428 local terms energy: -74.947354 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: 1.047 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: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -493.947009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.947009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.947009 (E_RNA) where: Base-Base interactions energy: -339.548 where: short stacking energy: -146.856 Base-Backbone interact. energy: -0.700 local terms energy: -153.698971 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -27.988 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -38.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -504.562483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.562483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.562483 (E_RNA) where: Base-Base interactions energy: -362.623 where: short stacking energy: -138.116 Base-Backbone interact. energy: -1.808 local terms energy: -141.390583 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -26.867 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -438.818858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.818858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.818858 (E_RNA) where: Base-Base interactions energy: -297.800 where: short stacking energy: -119.439 Base-Backbone interact. energy: -1.004 local terms energy: -140.014808 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -17.652 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -433.816506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.816506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.816506 (E_RNA) where: Base-Base interactions energy: -285.121 where: short stacking energy: -131.094 Base-Backbone interact. energy: -0.399 local terms energy: -148.296469 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -23.565 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: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -360.795468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.795468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.795468 (E_RNA) where: Base-Base interactions energy: -233.345 where: short stacking energy: -105.394 Base-Backbone interact. energy: 0.016 local terms energy: -127.466442 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -26.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -382.722659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.722659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.722659 (E_RNA) where: Base-Base interactions energy: -267.588 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.563 local terms energy: -114.571279 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -19.163 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: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -307.767113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.767113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.767113 (E_RNA) where: Base-Base interactions energy: -197.996 where: short stacking energy: -101.943 Base-Backbone interact. energy: -0.357 local terms energy: -110.143446 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -292.284521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.284521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.284521 (E_RNA) where: Base-Base interactions energy: -189.294 where: short stacking energy: -77.726 Base-Backbone interact. energy: -0.527 local terms energy: -102.463719 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -16.789 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: 2 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -141.288981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.288981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.288981 (E_RNA) where: Base-Base interactions energy: -68.472 where: short stacking energy: -48.075 Base-Backbone interact. energy: -1.147 local terms energy: -71.670495 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: 3.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -156.414730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.414730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.414730 (E_RNA) where: Base-Base interactions energy: -71.567 where: short stacking energy: -43.943 Base-Backbone interact. energy: 0.680 local terms energy: -85.527375 where: bonds (distance) C4'-P energy: -19.792 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.232 tors. eta vs tors. theta energy: -7.005 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -511.926816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.926816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.926816 (E_RNA) where: Base-Base interactions energy: -362.589 where: short stacking energy: -145.214 Base-Backbone interact. energy: -0.686 local terms energy: -148.652167 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -36.449 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: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -499.178683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.178683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.178683 (E_RNA) where: Base-Base interactions energy: -365.377 where: short stacking energy: -135.112 Base-Backbone interact. energy: -0.083 local terms energy: -133.718640 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.360 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -446.383035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.383035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.383035 (E_RNA) where: Base-Base interactions energy: -307.300 where: short stacking energy: -120.011 Base-Backbone interact. energy: -1.403 local terms energy: -137.679465 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -31.595 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: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -410.665471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.665471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.665471 (E_RNA) where: Base-Base interactions energy: -277.081 where: short stacking energy: -124.926 Base-Backbone interact. energy: -0.115 local terms energy: -133.469919 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -39.699 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: 5, replica: 1 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -389.286828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.286828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.286828 (E_RNA) where: Base-Base interactions energy: -258.300 where: short stacking energy: -123.362 Base-Backbone interact. energy: -0.333 local terms energy: -130.653638 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -30.961 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -376.193413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.193413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.193413 (E_RNA) where: Base-Base interactions energy: -267.159 where: short stacking energy: -110.535 Base-Backbone interact. energy: -1.701 local terms energy: -107.333593 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -22.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -321.661972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.661972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.661972 (E_RNA) where: Base-Base interactions energy: -204.639 where: short stacking energy: -94.524 Base-Backbone interact. energy: 1.083 local terms energy: -118.105777 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -20.959 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -274.476573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.476573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.476573 (E_RNA) where: Base-Base interactions energy: -175.880 where: short stacking energy: -70.001 Base-Backbone interact. energy: -1.341 local terms energy: -97.256020 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -132.048871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.048871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.048871 (E_RNA) where: Base-Base interactions energy: -52.148 where: short stacking energy: -38.549 Base-Backbone interact. energy: -0.844 local terms energy: -81.921525 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -12.897 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -131.630830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.630830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.630830 (E_RNA) where: Base-Base interactions energy: -52.614 where: short stacking energy: -31.297 Base-Backbone interact. energy: -0.769 local terms energy: -78.248207 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: 5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -502.465236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.465236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.465236 (E_RNA) where: Base-Base interactions energy: -358.751 where: short stacking energy: -142.012 Base-Backbone interact. energy: 0.420 local terms energy: -144.134342 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -32.106 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -33.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -493.987880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.987880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.987880 (E_RNA) where: Base-Base interactions energy: -350.083 where: short stacking energy: -136.355 Base-Backbone interact. energy: -0.224 local terms energy: -143.681699 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -38.487 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: 3, replica: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -438.089875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.089875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.089875 (E_RNA) where: Base-Base interactions energy: -294.441 where: short stacking energy: -134.238 Base-Backbone interact. energy: -1.916 local terms energy: -142.798200 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -40.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -426.720912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.720912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.720912 (E_RNA) where: Base-Base interactions energy: -304.256 where: short stacking energy: -121.596 Base-Backbone interact. energy: 2.077 local terms energy: -124.542067 where: bonds (distance) C4'-P energy: -30.544 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -360.363449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.363449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.363449 (E_RNA) where: Base-Base interactions energy: -243.453 where: short stacking energy: -96.564 Base-Backbone interact. energy: 0.180 local terms energy: -117.090468 where: bonds (distance) C4'-P energy: -31.491 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -382.478524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.478524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.478524 (E_RNA) where: Base-Base interactions energy: -268.008 where: short stacking energy: -114.332 Base-Backbone interact. energy: 0.117 local terms energy: -114.586964 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -22.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -312.725149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.725149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.725149 (E_RNA) where: Base-Base interactions energy: -203.998 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.186 local terms energy: -108.541896 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -11.856 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -302.031513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.031513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.031513 (E_RNA) where: Base-Base interactions energy: -187.473 where: short stacking energy: -85.304 Base-Backbone interact. energy: -0.185 local terms energy: -114.373688 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -150.819925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.819925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.819925 (E_RNA) where: Base-Base interactions energy: -64.696 where: short stacking energy: -45.064 Base-Backbone interact. energy: -1.918 local terms energy: -84.205344 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -9.808 flat angles P-C4'-P energy: -18.303 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -127.350338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.350338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.350338 (E_RNA) where: Base-Base interactions energy: -54.584 where: short stacking energy: -40.282 Base-Backbone interact. energy: -1.205 local terms energy: -71.560522 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: 7.709 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: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -510.857941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.857941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.857941 (E_RNA) where: Base-Base interactions energy: -362.450 where: short stacking energy: -135.002 Base-Backbone interact. energy: -0.689 local terms energy: -148.266906 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -493.738386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.738386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.738386 (E_RNA) where: Base-Base interactions energy: -349.931 where: short stacking energy: -135.559 Base-Backbone interact. energy: -0.995 local terms energy: -142.812720 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -32.107 flat angles C4'-P-C4' energy: -23.662 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -38.680 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -433.424808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.424808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.424808 (E_RNA) where: Base-Base interactions energy: -296.921 where: short stacking energy: -140.805 Base-Backbone interact. energy: -0.732 local terms energy: -135.771592 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -386.780336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.780336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.780336 (E_RNA) where: Base-Base interactions energy: -273.260 where: short stacking energy: -112.080 Base-Backbone interact. energy: -0.930 local terms energy: -112.590040 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -25.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -378.784638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.784638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.784638 (E_RNA) where: Base-Base interactions energy: -267.487 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.777 local terms energy: -110.520903 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -23.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -385.235276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.235276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.235276 (E_RNA) where: Base-Base interactions energy: -262.871 where: short stacking energy: -111.752 Base-Backbone interact. energy: 0.106 local terms energy: -122.470211 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -26.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -312.959941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.959941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.959941 (E_RNA) where: Base-Base interactions energy: -195.356 where: short stacking energy: -92.146 Base-Backbone interact. energy: -0.507 local terms energy: -117.096759 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -28.946 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -308.829251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.829251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.829251 (E_RNA) where: Base-Base interactions energy: -194.610 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.366 local terms energy: -113.853644 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -13.774 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -149.307639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.307639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.307639 (E_RNA) where: Base-Base interactions energy: -52.506 where: short stacking energy: -47.815 Base-Backbone interact. energy: 0.613 local terms energy: -98.139855 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -3.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -155.546928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.546928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.546928 (E_RNA) where: Base-Base interactions energy: -81.564 where: short stacking energy: -42.535 Base-Backbone interact. energy: -2.492 local terms energy: -71.490971 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: 6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -509.773448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.773448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.773448 (E_RNA) where: Base-Base interactions energy: -359.607 where: short stacking energy: -138.074 Base-Backbone interact. energy: -1.010 local terms energy: -149.156769 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -28.602 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -485.396779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.396779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.396779 (E_RNA) where: Base-Base interactions energy: -336.634 where: short stacking energy: -142.422 Base-Backbone interact. energy: -1.489 local terms energy: -147.273541 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -35.986 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: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -431.570340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.570340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.570340 (E_RNA) where: Base-Base interactions energy: -282.545 where: short stacking energy: -126.715 Base-Backbone interact. energy: -1.027 local terms energy: -147.998014 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -32.880 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -383.514652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.514652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.514652 (E_RNA) where: Base-Base interactions energy: -264.137 where: short stacking energy: -106.723 Base-Backbone interact. energy: -1.060 local terms energy: -118.318111 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -19.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -415.417345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.417345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.417345 (E_RNA) where: Base-Base interactions energy: -293.098 where: short stacking energy: -121.512 Base-Backbone interact. energy: -1.288 local terms energy: -121.031568 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -27.692 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: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -415.858195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.858195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.858195 (E_RNA) where: Base-Base interactions energy: -290.619 where: short stacking energy: -110.098 Base-Backbone interact. energy: -1.648 local terms energy: -123.590433 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -302.788330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.788330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.788330 (E_RNA) where: Base-Base interactions energy: -185.207 where: short stacking energy: -79.166 Base-Backbone interact. energy: -1.266 local terms energy: -116.315021 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -17.634 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -312.158146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.158146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.158146 (E_RNA) where: Base-Base interactions energy: -201.125 where: short stacking energy: -77.600 Base-Backbone interact. energy: -0.138 local terms energy: -110.894590 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -15.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -199.338858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.338858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.338858 (E_RNA) where: Base-Base interactions energy: -109.673 where: short stacking energy: -68.668 Base-Backbone interact. energy: -0.557 local terms energy: -91.516612 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -9.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.408 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -137.786213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.786213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.786213 (E_RNA) where: Base-Base interactions energy: -51.017 where: short stacking energy: -39.420 Base-Backbone interact. energy: 0.670 local terms energy: -87.439701 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: 1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -517.511259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.511259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.511259 (E_RNA) where: Base-Base interactions energy: -370.995 where: short stacking energy: -136.154 Base-Backbone interact. energy: -1.335 local terms energy: -145.181668 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -506.984129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.984129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.984129 (E_RNA) where: Base-Base interactions energy: -361.331 where: short stacking energy: -147.604 Base-Backbone interact. energy: -1.593 local terms energy: -144.060124 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -35.438 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: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -425.578751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.578751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.578751 (E_RNA) where: Base-Base interactions energy: -290.204 where: short stacking energy: -132.667 Base-Backbone interact. energy: -1.106 local terms energy: -134.268349 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -26.511 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -391.171455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.171455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.171455 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.360 local terms energy: -124.192642 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -25.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -390.600225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.600225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.600225 (E_RNA) where: Base-Base interactions energy: -268.908 where: short stacking energy: -102.636 Base-Backbone interact. energy: -0.832 local terms energy: -120.860644 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -31.014 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -21.242 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: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -434.727233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.727233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.727233 (E_RNA) where: Base-Base interactions energy: -316.673 where: short stacking energy: -113.816 Base-Backbone interact. energy: -1.094 local terms energy: -116.960285 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -304.252462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.252462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.252462 (E_RNA) where: Base-Base interactions energy: -199.832 where: short stacking energy: -80.374 Base-Backbone interact. energy: -2.216 local terms energy: -102.204769 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -8.603 tors. eta vs tors. theta energy: -16.366 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: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -275.361835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.361835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.361835 (E_RNA) where: Base-Base interactions energy: -180.421 where: short stacking energy: -71.237 Base-Backbone interact. energy: -0.356 local terms energy: -94.585236 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -11.846 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: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -177.203438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.203438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.203438 (E_RNA) where: Base-Base interactions energy: -91.525 where: short stacking energy: -60.531 Base-Backbone interact. energy: -0.783 local terms energy: -84.895054 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -3.473 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: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -155.826554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.826554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.826554 (E_RNA) where: Base-Base interactions energy: -75.683 where: short stacking energy: -52.167 Base-Backbone interact. energy: 0.115 local terms energy: -80.702473 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -514.747235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.747235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.747235 (E_RNA) where: Base-Base interactions energy: -357.533 where: short stacking energy: -139.261 Base-Backbone interact. energy: -1.627 local terms energy: -155.587284 where: bonds (distance) C4'-P energy: -32.220 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -38.596 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: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -477.991461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991461 (E_RNA) where: Base-Base interactions energy: -338.323 where: short stacking energy: -133.084 Base-Backbone interact. energy: -0.497 local terms energy: -139.172141 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -24.237 flat angles P-C4'-P energy: -23.444 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: 3, replica: 4 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -423.278116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.278116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.278116 (E_RNA) where: Base-Base interactions energy: -278.046 where: short stacking energy: -131.261 Base-Backbone interact. energy: 1.023 local terms energy: -146.255188 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: -38.282 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: 4, replica: 1 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -385.661247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.661247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.661247 (E_RNA) where: Base-Base interactions energy: -257.656 where: short stacking energy: -106.752 Base-Backbone interact. energy: -0.076 local terms energy: -127.929992 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -470.812888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.812888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.812888 (E_RNA) where: Base-Base interactions energy: -341.215 where: short stacking energy: -120.983 Base-Backbone interact. energy: 3.397 local terms energy: -132.994002 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -30.514 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: 6 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -368.481048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.481048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.481048 (E_RNA) where: Base-Base interactions energy: -240.455 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.095 local terms energy: -127.931254 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -29.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -289.708722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.708722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.708722 (E_RNA) where: Base-Base interactions energy: -187.660 where: short stacking energy: -79.734 Base-Backbone interact. energy: -0.894 local terms energy: -101.154855 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -17.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -228.117077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.117077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.117077 (E_RNA) where: Base-Base interactions energy: -129.805 where: short stacking energy: -62.457 Base-Backbone interact. energy: -1.115 local terms energy: -97.196790 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -12.636 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -158.028583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.028583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.028583 (E_RNA) where: Base-Base interactions energy: -64.003 where: short stacking energy: -54.652 Base-Backbone interact. energy: -0.512 local terms energy: -93.513219 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -21.009 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -140.990941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.990941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.990941 (E_RNA) where: Base-Base interactions energy: -56.005 where: short stacking energy: -42.358 Base-Backbone interact. energy: 0.737 local terms energy: -85.723103 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -513.939516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.939516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.939516 (E_RNA) where: Base-Base interactions energy: -371.260 where: short stacking energy: -142.490 Base-Backbone interact. energy: 1.004 local terms energy: -143.682848 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -26.120 tors. eta vs tors. theta energy: -37.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -432.559614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.559614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.559614 (E_RNA) where: Base-Base interactions energy: -296.982 where: short stacking energy: -130.719 Base-Backbone interact. energy: -1.025 local terms energy: -136.147087 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -34.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.594 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -479.316528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.316528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.316528 (E_RNA) where: Base-Base interactions energy: -341.712 where: short stacking energy: -134.522 Base-Backbone interact. energy: 0.196 local terms energy: -137.800642 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -33.470 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -503.841222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.841222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.841222 (E_RNA) where: Base-Base interactions energy: -366.820 where: short stacking energy: -128.034 Base-Backbone interact. energy: 5.368 local terms energy: -142.389622 where: bonds (distance) C4'-P energy: -26.388 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -37.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -390.894743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.894743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.894743 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.941 local terms energy: -125.259870 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -31.975 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: 6, replica: 6 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -425.408710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.408710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.408710 (E_RNA) where: Base-Base interactions energy: -296.163 where: short stacking energy: -118.143 Base-Backbone interact. energy: 0.573 local terms energy: -129.818932 where: bonds (distance) C4'-P energy: -29.290 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: -31.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -287.484913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.484913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.484913 (E_RNA) where: Base-Base interactions energy: -173.459 where: short stacking energy: -85.854 Base-Backbone interact. energy: 0.225 local terms energy: -114.250883 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -231.336755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.336755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.336755 (E_RNA) where: Base-Base interactions energy: -122.306 where: short stacking energy: -72.941 Base-Backbone interact. energy: -0.295 local terms energy: -109.789531 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -21.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -198.915719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.915719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.915719 (E_RNA) where: Base-Base interactions energy: -109.480 where: short stacking energy: -56.737 Base-Backbone interact. energy: -1.241 local terms energy: -88.194256 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -145.189217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.189217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.189217 (E_RNA) where: Base-Base interactions energy: -57.572 where: short stacking energy: -43.864 Base-Backbone interact. energy: -0.248 local terms energy: -87.369136 where: bonds (distance) C4'-P energy: -23.131 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -507.947007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.947007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.947007 (E_RNA) where: Base-Base interactions energy: -352.028 where: short stacking energy: -141.284 Base-Backbone interact. energy: -0.347 local terms energy: -156.916677 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -32.206 flat angles P-C4'-P energy: -21.543 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: 1.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -448.088280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.088280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.088280 (E_RNA) where: Base-Base interactions energy: -305.208 where: short stacking energy: -130.306 Base-Backbone interact. energy: -1.041 local terms energy: -141.839550 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -32.114 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -510.190029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.190029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.190029 (E_RNA) where: Base-Base interactions energy: -360.949 where: short stacking energy: -133.327 Base-Backbone interact. energy: -0.738 local terms energy: -148.502511 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -34.172 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -39.222 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -477.080299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.080299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.080299 (E_RNA) where: Base-Base interactions energy: -333.758 where: short stacking energy: -137.987 Base-Backbone interact. energy: -0.470 local terms energy: -142.851716 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -36.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -448.081847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.081847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.081847 (E_RNA) where: Base-Base interactions energy: -317.435 where: short stacking energy: -130.923 Base-Backbone interact. energy: 0.012 local terms energy: -130.659324 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.624 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -377.875972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.875972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.875972 (E_RNA) where: Base-Base interactions energy: -260.593 where: short stacking energy: -102.046 Base-Backbone interact. energy: -2.254 local terms energy: -115.028402 where: bonds (distance) C4'-P energy: -19.926 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -30.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -246.809033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.809033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.809033 (E_RNA) where: Base-Base interactions energy: -145.771 where: short stacking energy: -94.714 Base-Backbone interact. energy: -0.239 local terms energy: -100.798685 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -294.178828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.178828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.178828 (E_RNA) where: Base-Base interactions energy: -188.350 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.331 local terms energy: -105.498483 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -20.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -184.027687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.027687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.027687 (E_RNA) where: Base-Base interactions energy: -88.296 where: short stacking energy: -46.133 Base-Backbone interact. energy: -0.497 local terms energy: -95.234733 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -4.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -172.525915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.525915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.525915 (E_RNA) where: Base-Base interactions energy: -102.320 where: short stacking energy: -52.005 Base-Backbone interact. energy: -0.828 local terms energy: -69.378066 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: 3.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -508.515467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.515467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.515467 (E_RNA) where: Base-Base interactions energy: -355.180 where: short stacking energy: -135.465 Base-Backbone interact. energy: 0.158 local terms energy: -153.493057 where: bonds (distance) C4'-P energy: -34.050 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -30.885 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -520.581369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.581369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.581369 (E_RNA) where: Base-Base interactions energy: -380.923 where: short stacking energy: -138.472 Base-Backbone interact. energy: 5.617 local terms energy: -145.275588 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -434.939046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.939046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.939046 (E_RNA) where: Base-Base interactions energy: -296.962 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.299 local terms energy: -137.678170 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -35.589 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -457.694690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.694690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.694690 (E_RNA) where: Base-Base interactions energy: -319.582 where: short stacking energy: -128.868 Base-Backbone interact. energy: 1.609 local terms energy: -139.721259 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -40.224 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -466.662557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.662557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.662557 (E_RNA) where: Base-Base interactions energy: -339.109 where: short stacking energy: -131.223 Base-Backbone interact. energy: -0.468 local terms energy: -127.085487 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -407.584433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.584433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.584433 (E_RNA) where: Base-Base interactions energy: -288.329 where: short stacking energy: -109.999 Base-Backbone interact. energy: 2.445 local terms energy: -123.621268 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.921 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -298.067394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.067394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.067394 (E_RNA) where: Base-Base interactions energy: -184.590 where: short stacking energy: -93.711 Base-Backbone interact. energy: -0.357 local terms energy: -113.120893 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.580 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -232.198525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.198525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.198525 (E_RNA) where: Base-Base interactions energy: -124.318 where: short stacking energy: -84.018 Base-Backbone interact. energy: -1.009 local terms energy: -106.871777 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -20.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -134.893634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.893634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.893634 (E_RNA) where: Base-Base interactions energy: -51.871 where: short stacking energy: -49.468 Base-Backbone interact. energy: 1.235 local terms energy: -84.257868 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -3.764 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: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -176.103716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.103716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.103716 (E_RNA) where: Base-Base interactions energy: -107.120 where: short stacking energy: -50.600 Base-Backbone interact. energy: -1.066 local terms energy: -67.918426 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -12.980 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -526.423976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.423976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.423976 (E_RNA) where: Base-Base interactions energy: -378.767 where: short stacking energy: -129.475 Base-Backbone interact. energy: 7.740 local terms energy: -155.396649 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -35.660 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -506.883599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.883599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.883599 (E_RNA) where: Base-Base interactions energy: -367.702 where: short stacking energy: -133.894 Base-Backbone interact. energy: -0.682 local terms energy: -138.499796 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -35.097 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: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -434.963654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.963654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.963654 (E_RNA) where: Base-Base interactions energy: -291.343 where: short stacking energy: -139.557 Base-Backbone interact. energy: -1.297 local terms energy: -142.323991 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -492.490823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.490823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.490823 (E_RNA) where: Base-Base interactions energy: -361.291 where: short stacking energy: -133.849 Base-Backbone interact. energy: -0.058 local terms energy: -131.141869 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -470.520423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.520423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.520423 (E_RNA) where: Base-Base interactions energy: -340.136 where: short stacking energy: -132.566 Base-Backbone interact. energy: -0.513 local terms energy: -129.871551 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -34.638 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: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -377.979248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.979248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.979248 (E_RNA) where: Base-Base interactions energy: -268.899 where: short stacking energy: -111.120 Base-Backbone interact. energy: -1.465 local terms energy: -107.615287 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -13.069 tors. eta vs tors. theta energy: -32.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -275.014938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.014938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.014938 (E_RNA) where: Base-Base interactions energy: -176.411 where: short stacking energy: -77.040 Base-Backbone interact. energy: -0.299 local terms energy: -98.305335 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -17.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -177.418290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.418290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.418290 (E_RNA) where: Base-Base interactions energy: -82.629 where: short stacking energy: -45.634 Base-Backbone interact. energy: -0.126 local terms energy: -94.663646 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: 1.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -194.496972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.496972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.496972 (E_RNA) where: Base-Base interactions energy: -109.143 where: short stacking energy: -55.772 Base-Backbone interact. energy: -0.532 local terms energy: -84.822406 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -16.647 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -13.850 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: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -138.663657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.663657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.663657 (E_RNA) where: Base-Base interactions energy: -58.523 where: short stacking energy: -40.277 Base-Backbone interact. energy: -0.884 local terms energy: -81.129705 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: 1.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -528.250868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.250868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.250868 (E_RNA) where: Base-Base interactions energy: -385.540 where: short stacking energy: -140.239 Base-Backbone interact. energy: 5.660 local terms energy: -148.370439 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -501.891684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.891684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.891684 (E_RNA) where: Base-Base interactions energy: -343.853 where: short stacking energy: -141.339 Base-Backbone interact. energy: -0.417 local terms energy: -157.621428 where: bonds (distance) C4'-P energy: -33.545 bonds (distance) P-C4' energy: -33.474 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -36.398 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: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -442.730521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.730521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.730521 (E_RNA) where: Base-Base interactions energy: -299.234 where: short stacking energy: -137.389 Base-Backbone interact. energy: -2.706 local terms energy: -140.790748 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -40.631 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: 4, replica: 6 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -526.361369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.361369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.361369 (E_RNA) where: Base-Base interactions energy: -397.675 where: short stacking energy: -151.838 Base-Backbone interact. energy: -0.039 local terms energy: -128.646484 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -453.573036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.573036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.573036 (E_RNA) where: Base-Base interactions energy: -315.790 where: short stacking energy: -124.999 Base-Backbone interact. energy: 2.259 local terms energy: -140.042504 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -31.616 flat angles C4'-P-C4' energy: -30.127 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -34.926 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -433.532063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.532063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.532063 (E_RNA) where: Base-Base interactions energy: -301.536 where: short stacking energy: -127.522 Base-Backbone interact. energy: -0.729 local terms energy: -131.266982 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -262.576166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.576166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.576166 (E_RNA) where: Base-Base interactions energy: -164.868 where: short stacking energy: -74.369 Base-Backbone interact. energy: -0.815 local terms energy: -96.892955 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -9.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -226.093695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.093695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.093695 (E_RNA) where: Base-Base interactions energy: -121.995 where: short stacking energy: -65.993 Base-Backbone interact. energy: -0.866 local terms energy: -103.232307 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -28.700 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -10.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -178.640006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.640006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.640006 (E_RNA) where: Base-Base interactions energy: -97.178 where: short stacking energy: -53.179 Base-Backbone interact. energy: -0.460 local terms energy: -81.002468 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -165.386500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.386500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.386500 (E_RNA) where: Base-Base interactions energy: -92.489 where: short stacking energy: -49.191 Base-Backbone interact. energy: -0.229 local terms energy: -72.668806 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: 0.148 tors. eta vs tors. theta energy: -4.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -501.150037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.150037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.150037 (E_RNA) where: Base-Base interactions energy: -355.206 where: short stacking energy: -140.691 Base-Backbone interact. energy: -0.517 local terms energy: -145.426209 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -514.757618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.757618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757618 (E_RNA) where: Base-Base interactions energy: -389.098 where: short stacking energy: -139.028 Base-Backbone interact. energy: 7.191 local terms energy: -132.850298 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -27.714 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -536.009836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.009836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.009836 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -147.303 Base-Backbone interact. energy: -0.590 local terms energy: -150.764208 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -35.198 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -33.632 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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -427.274241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.274241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.274241 (E_RNA) where: Base-Base interactions energy: -286.565 where: short stacking energy: -126.707 Base-Backbone interact. energy: -0.148 local terms energy: -140.561403 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -29.347 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -40.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -432.743670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.743670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.743670 (E_RNA) where: Base-Base interactions energy: -310.774 where: short stacking energy: -132.314 Base-Backbone interact. energy: -1.386 local terms energy: -120.583479 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -32.131 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -416.152223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.152223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.152223 (E_RNA) where: Base-Base interactions energy: -285.732 where: short stacking energy: -112.702 Base-Backbone interact. energy: 0.071 local terms energy: -131.109732 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -30.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -268.099855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.099855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.099855 (E_RNA) where: Base-Base interactions energy: -165.078 where: short stacking energy: -72.217 Base-Backbone interact. energy: -0.430 local terms energy: -102.592118 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -12.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -222.309761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.309761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.309761 (E_RNA) where: Base-Base interactions energy: -112.055 where: short stacking energy: -69.537 Base-Backbone interact. energy: -1.132 local terms energy: -109.122643 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -12.422 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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -191.983396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.983396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.983396 (E_RNA) where: Base-Base interactions energy: -82.036 where: short stacking energy: -39.804 Base-Backbone interact. energy: -1.235 local terms energy: -108.712594 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -140.120750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.120750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.120750 (E_RNA) where: Base-Base interactions energy: -56.534 where: short stacking energy: -44.636 Base-Backbone interact. energy: 0.507 local terms energy: -84.093907 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: 4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -501.782675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.782675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.782675 (E_RNA) where: Base-Base interactions energy: -357.949 where: short stacking energy: -137.221 Base-Backbone interact. energy: -0.462 local terms energy: -143.371524 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -36.889 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: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -560.313785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.313785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.313785 (E_RNA) where: Base-Base interactions energy: -422.258 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.135 local terms energy: -137.920423 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -505.368937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.368937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.368937 (E_RNA) where: Base-Base interactions energy: -373.879 where: short stacking energy: -139.805 Base-Backbone interact. energy: 5.594 local terms energy: -137.083318 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -440.308447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.308447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.308447 (E_RNA) where: Base-Base interactions energy: -307.012 where: short stacking energy: -127.617 Base-Backbone interact. energy: -0.917 local terms energy: -132.379596 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -31.756 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -413.812620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.812620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.812620 (E_RNA) where: Base-Base interactions energy: -276.101 where: short stacking energy: -124.247 Base-Backbone interact. energy: -0.031 local terms energy: -137.680843 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -428.887886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.887886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.887886 (E_RNA) where: Base-Base interactions energy: -309.244 where: short stacking energy: -128.564 Base-Backbone interact. energy: -1.641 local terms energy: -118.002781 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -35.175 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: 10 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -249.708792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.708792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.708792 (E_RNA) where: Base-Base interactions energy: -136.408 where: short stacking energy: -63.367 Base-Backbone interact. energy: -1.946 local terms energy: -111.354699 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -13.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -214.601330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.601330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.601330 (E_RNA) where: Base-Base interactions energy: -114.787 where: short stacking energy: -62.865 Base-Backbone interact. energy: -0.314 local terms energy: -99.500682 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -14.893 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: 9 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -175.218988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.218988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.218988 (E_RNA) where: Base-Base interactions energy: -98.953 where: short stacking energy: -66.582 Base-Backbone interact. energy: -0.141 local terms energy: -76.124691 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -146.694991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.694991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.694991 (E_RNA) where: Base-Base interactions energy: -65.720 where: short stacking energy: -35.752 Base-Backbone interact. energy: -0.774 local terms energy: -80.200934 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -561.470384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.470384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.470384 (E_RNA) where: Base-Base interactions energy: -411.449 where: short stacking energy: -155.826 Base-Backbone interact. energy: -0.722 local terms energy: -149.298809 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -490.342351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.342351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.342351 (E_RNA) where: Base-Base interactions energy: -344.487 where: short stacking energy: -144.614 Base-Backbone interact. energy: 0.669 local terms energy: -146.523939 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -35.569 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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -510.851685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.851685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.851685 (E_RNA) where: Base-Base interactions energy: -362.018 where: short stacking energy: -146.136 Base-Backbone interact. energy: -0.164 local terms energy: -148.669771 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -35.209 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: 4, replica: 3 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -437.816405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.816405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.816405 (E_RNA) where: Base-Base interactions energy: -312.197 where: short stacking energy: -137.273 Base-Backbone interact. energy: 0.421 local terms energy: -126.040330 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -31.492 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: 1 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -424.024711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.024711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.024711 (E_RNA) where: Base-Base interactions energy: -299.131 where: short stacking energy: -121.040 Base-Backbone interact. energy: -0.172 local terms energy: -124.721006 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -30.725 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: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -399.149051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.149051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.149051 (E_RNA) where: Base-Base interactions energy: -266.004 where: short stacking energy: -114.557 Base-Backbone interact. energy: -0.226 local terms energy: -132.918589 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -240.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.713988 (E_RNA) where: Base-Base interactions energy: -137.017 where: short stacking energy: -65.789 Base-Backbone interact. energy: -0.316 local terms energy: -104.464568 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -32.788 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -14.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.083 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -242.076327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.076327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.076327 (E_RNA) where: Base-Base interactions energy: -142.270 where: short stacking energy: -61.441 Base-Backbone interact. energy: 1.127 local terms energy: -100.933084 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -32.176 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -10.482 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -179.366446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.366446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.366446 (E_RNA) where: Base-Base interactions energy: -94.475 where: short stacking energy: -65.208 Base-Backbone interact. energy: -1.162 local terms energy: -83.730220 where: bonds (distance) C4'-P energy: -21.765 bonds (distance) P-C4' energy: -27.009 flat angles C4'-P-C4' energy: -16.337 flat angles P-C4'-P energy: -8.540 tors. eta vs tors. theta energy: -10.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -149.075052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.075052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.075052 (E_RNA) where: Base-Base interactions energy: -78.847 where: short stacking energy: -50.587 Base-Backbone interact. energy: 1.387 local terms energy: -71.615207 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -15.906 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: 4.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -564.094184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.094184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.094184 (E_RNA) where: Base-Base interactions energy: -419.064 where: short stacking energy: -153.860 Base-Backbone interact. energy: -0.587 local terms energy: -144.442792 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -42.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -502.409713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.409713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.409713 (E_RNA) where: Base-Base interactions energy: -371.330 where: short stacking energy: -134.096 Base-Backbone interact. energy: 6.654 local terms energy: -137.733559 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -32.548 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -33.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -481.664458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.664458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.664458 (E_RNA) where: Base-Base interactions energy: -343.191 where: short stacking energy: -127.048 Base-Backbone interact. energy: -0.955 local terms energy: -137.518128 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -33.239 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: 1 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -424.434977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.434977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.434977 (E_RNA) where: Base-Base interactions energy: -300.033 where: short stacking energy: -108.192 Base-Backbone interact. energy: -0.135 local terms energy: -124.266724 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -28.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -411.259402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.259402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.259402 (E_RNA) where: Base-Base interactions energy: -280.308 where: short stacking energy: -124.496 Base-Backbone interact. energy: 0.579 local terms energy: -131.530722 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -30.265 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -30.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -386.654422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.654422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.654422 (E_RNA) where: Base-Base interactions energy: -258.814 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.787 local terms energy: -127.054054 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -238.188584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.188584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.188584 (E_RNA) where: Base-Base interactions energy: -129.805 where: short stacking energy: -64.999 Base-Backbone interact. energy: 0.098 local terms energy: -108.481408 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -8.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -233.760434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.760434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.760434 (E_RNA) where: Base-Base interactions energy: -139.312 where: short stacking energy: -62.509 Base-Backbone interact. energy: -1.450 local terms energy: -92.998140 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -25.770 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -4.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -167.198293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.198293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.198293 (E_RNA) where: Base-Base interactions energy: -88.045 where: short stacking energy: -50.531 Base-Backbone interact. energy: 1.478 local terms energy: -80.631528 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -121.919913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.919913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.919913 (E_RNA) where: Base-Base interactions energy: -35.295 where: short stacking energy: -32.248 Base-Backbone interact. energy: -0.327 local terms energy: -86.916759 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -12.345 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: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -580.739843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.739843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.739843 (E_RNA) where: Base-Base interactions energy: -421.540 where: short stacking energy: -157.018 Base-Backbone interact. energy: -0.030 local terms energy: -159.169795 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -45.526 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: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -521.106780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.106780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.106780 (E_RNA) where: Base-Base interactions energy: -386.796 where: short stacking energy: -145.262 Base-Backbone interact. energy: 6.644 local terms energy: -140.955323 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -37.691 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: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -477.826172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.826172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.826172 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -134.289 Base-Backbone interact. energy: -0.985 local terms energy: -135.383692 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -23.518 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -445.158336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.158336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.158336 (E_RNA) where: Base-Base interactions energy: -316.223 where: short stacking energy: -118.512 Base-Backbone interact. energy: -0.321 local terms energy: -129.688453 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -28.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -415.407217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.407217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.407217 (E_RNA) where: Base-Base interactions energy: -281.068 where: short stacking energy: -124.842 Base-Backbone interact. energy: -1.640 local terms energy: -132.699134 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -28.185 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -29.948 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -408.867204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.867204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.867204 (E_RNA) where: Base-Base interactions energy: -279.531 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.410 local terms energy: -128.925574 where: bonds (distance) C4'-P energy: -27.526 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -25.166 tors. eta vs tors. theta energy: -25.312 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: 134 Temperature: 1.200000 Total energy: -210.737787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.737787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.737787 (E_RNA) where: Base-Base interactions energy: -110.405 where: short stacking energy: -66.311 Base-Backbone interact. energy: -0.654 local terms energy: -99.679236 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -27.328 flat angles C4'-P-C4' energy: -28.228 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -213.316888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.316888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.316888 (E_RNA) where: Base-Base interactions energy: -113.019 where: short stacking energy: -71.493 Base-Backbone interact. energy: -0.688 local terms energy: -99.609781 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -21.031 tors. eta vs tors. theta energy: -11.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -139.927304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.927304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.927304 (E_RNA) where: Base-Base interactions energy: -51.500 where: short stacking energy: -43.939 Base-Backbone interact. energy: -1.071 local terms energy: -87.355513 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -20.089 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: 2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -168.836877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.836877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.836877 (E_RNA) where: Base-Base interactions energy: -89.636 where: short stacking energy: -56.894 Base-Backbone interact. energy: 0.086 local terms energy: -79.286998 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -573.723383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.723383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.723383 (E_RNA) where: Base-Base interactions energy: -422.043 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.315 local terms energy: -151.365174 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -515.316341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.316341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.316341 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -134.266 Base-Backbone interact. energy: 6.724 local terms energy: -142.697532 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -22.561 tors. eta vs tors. theta energy: -32.556 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: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -464.943466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.943466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.943466 (E_RNA) where: Base-Base interactions energy: -317.172 where: short stacking energy: -129.131 Base-Backbone interact. energy: -0.801 local terms energy: -146.971295 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -34.266 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -34.866 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: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -433.113859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.113859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.113859 (E_RNA) where: Base-Base interactions energy: -297.085 where: short stacking energy: -112.096 Base-Backbone interact. energy: -0.555 local terms energy: -135.473801 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -423.809253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.809253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.809253 (E_RNA) where: Base-Base interactions energy: -282.637 where: short stacking energy: -119.454 Base-Backbone interact. energy: -0.659 local terms energy: -140.513608 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -30.121 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: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -402.454133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.454133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.454133 (E_RNA) where: Base-Base interactions energy: -283.979 where: short stacking energy: -114.671 Base-Backbone interact. energy: -0.136 local terms energy: -118.339178 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -21.901 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -216.600627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.600627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.600627 (E_RNA) where: Base-Base interactions energy: -116.439 where: short stacking energy: -64.623 Base-Backbone interact. energy: -1.199 local terms energy: -98.962132 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -24.369 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -6.736 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: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -200.625971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.625971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.625971 (E_RNA) where: Base-Base interactions energy: -99.318 where: short stacking energy: -63.949 Base-Backbone interact. energy: -0.702 local terms energy: -100.605943 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -15.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -176.613027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.613027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.613027 (E_RNA) where: Base-Base interactions energy: -77.937 where: short stacking energy: -44.183 Base-Backbone interact. energy: -0.129 local terms energy: -98.547161 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -21.007 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: 10, replica: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -157.387019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.387019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.387019 (E_RNA) where: Base-Base interactions energy: -66.989 where: short stacking energy: -42.511 Base-Backbone interact. energy: -0.512 local terms energy: -90.084326 where: bonds (distance) C4'-P energy: -27.709 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -583.486473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.486473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.486473 (E_RNA) where: Base-Base interactions energy: -419.465 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.244 local terms energy: -163.777518 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -515.071948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.071948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.071948 (E_RNA) where: Base-Base interactions energy: -373.521 where: short stacking energy: -136.931 Base-Backbone interact. energy: 7.720 local terms energy: -149.271460 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -33.988 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: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -469.349014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.349014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.349014 (E_RNA) where: Base-Base interactions energy: -327.074 where: short stacking energy: -125.952 Base-Backbone interact. energy: -0.706 local terms energy: -141.733468 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -32.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -469.200342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.200342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.200342 (E_RNA) where: Base-Base interactions energy: -325.262 where: short stacking energy: -124.893 Base-Backbone interact. energy: -0.406 local terms energy: -143.532397 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -33.093 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: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -408.007694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.007694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.007694 (E_RNA) where: Base-Base interactions energy: -269.504 where: short stacking energy: -118.736 Base-Backbone interact. energy: 0.441 local terms energy: -138.943968 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -384.973504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.973504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.973504 (E_RNA) where: Base-Base interactions energy: -264.005 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.374 local terms energy: -120.593951 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -199.243258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.243258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.243258 (E_RNA) where: Base-Base interactions energy: -109.938 where: short stacking energy: -64.560 Base-Backbone interact. energy: -0.544 local terms energy: -90.189527 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.428 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -215.453321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.453321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.453321 (E_RNA) where: Base-Base interactions energy: -122.501 where: short stacking energy: -62.911 Base-Backbone interact. energy: -0.250 local terms energy: -92.702616 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -20.725 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -11.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -183.642877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.642877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.642877 (E_RNA) where: Base-Base interactions energy: -93.321 where: short stacking energy: -71.294 Base-Backbone interact. energy: -1.403 local terms energy: -88.919098 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -7.399 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: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -130.798090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.798090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.798090 (E_RNA) where: Base-Base interactions energy: -60.311 where: short stacking energy: -36.283 Base-Backbone interact. energy: -0.267 local terms energy: -70.220498 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: 5.795 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: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -582.375983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.375983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.375983 (E_RNA) where: Base-Base interactions energy: -428.961 where: short stacking energy: -163.580 Base-Backbone interact. energy: -0.031 local terms energy: -153.383913 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -517.585103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.585103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.585103 (E_RNA) where: Base-Base interactions energy: -367.339 where: short stacking energy: -138.180 Base-Backbone interact. energy: 5.239 local terms energy: -155.485166 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -32.993 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -37.641 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -462.862902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.862902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.862902 (E_RNA) where: Base-Base interactions energy: -324.695 where: short stacking energy: -120.956 Base-Backbone interact. energy: -0.792 local terms energy: -137.420271 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -30.765 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -31.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -447.212740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.212740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.212740 (E_RNA) where: Base-Base interactions energy: -324.287 where: short stacking energy: -124.512 Base-Backbone interact. energy: -0.191 local terms energy: -122.734250 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -394.886770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.886770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.886770 (E_RNA) where: Base-Base interactions energy: -275.454 where: short stacking energy: -121.817 Base-Backbone interact. energy: 0.535 local terms energy: -120.539620 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -384.530793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.530793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.530793 (E_RNA) where: Base-Base interactions energy: -271.953 where: short stacking energy: -110.330 Base-Backbone interact. energy: 1.875 local terms energy: -114.452521 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -29.330 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -213.654094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.654094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.654094 (E_RNA) where: Base-Base interactions energy: -95.365 where: short stacking energy: -57.190 Base-Backbone interact. energy: 1.012 local terms energy: -119.300979 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -211.495452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.495452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.495452 (E_RNA) where: Base-Base interactions energy: -112.729 where: short stacking energy: -58.956 Base-Backbone interact. energy: -0.338 local terms energy: -98.429294 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -179.059498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.059498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.059498 (E_RNA) where: Base-Base interactions energy: -99.634 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.501 local terms energy: -78.923954 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -3.257 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: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -145.265658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.265658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.265658 (E_RNA) where: Base-Base interactions energy: -63.399 where: short stacking energy: -33.294 Base-Backbone interact. energy: -0.472 local terms energy: -81.393827 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: 1.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -582.749918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.749918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.749918 (E_RNA) where: Base-Base interactions energy: -419.846 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.012 local terms energy: -162.892007 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -511.259195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.259195 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -131.633 Base-Backbone interact. energy: 4.542 local terms energy: -139.825572 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -31.999 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: 138 Temperature: 1.000000 Total energy: -466.194122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.194122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.194122 (E_RNA) where: Base-Base interactions energy: -337.304 where: short stacking energy: -117.964 Base-Backbone interact. energy: -0.655 local terms energy: -129.375723 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -21.587 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.141 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -419.817707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.817707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.817707 (E_RNA) where: Base-Base interactions energy: -301.919 where: short stacking energy: -107.244 Base-Backbone interact. energy: 0.532 local terms energy: -118.431097 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -22.785 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: 5, replica: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -399.645837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.645837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.645837 (E_RNA) where: Base-Base interactions energy: -269.493 where: short stacking energy: -104.869 Base-Backbone interact. energy: -0.355 local terms energy: -129.798200 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -411.345174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.345174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.345174 (E_RNA) where: Base-Base interactions energy: -269.117 where: short stacking energy: -123.849 Base-Backbone interact. energy: -0.319 local terms energy: -141.909711 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -35.451 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: 2 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -202.401585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.401585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.401585 (E_RNA) where: Base-Base interactions energy: -102.955 where: short stacking energy: -58.866 Base-Backbone interact. energy: 0.408 local terms energy: -101.725539 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -9.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -178.361820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.361820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.361820 (E_RNA) where: Base-Base interactions energy: -82.679 where: short stacking energy: -44.863 Base-Backbone interact. energy: 0.290 local terms energy: -95.973096 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -194.869982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.869982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.869982 (E_RNA) where: Base-Base interactions energy: -96.984 where: short stacking energy: -58.981 Base-Backbone interact. energy: 1.484 local terms energy: -99.370350 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: -9.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -121.842938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.842938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.842938 (E_RNA) where: Base-Base interactions energy: -52.028 where: short stacking energy: -38.903 Base-Backbone interact. energy: -0.427 local terms energy: -69.387671 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: 2.522 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: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -588.492050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.492050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.492050 (E_RNA) where: Base-Base interactions energy: -427.315 where: short stacking energy: -160.066 Base-Backbone interact. energy: -0.018 local terms energy: -161.158334 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -27.435 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -510.159531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.159531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.159531 (E_RNA) where: Base-Base interactions energy: -368.136 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.134 local terms energy: -141.889223 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -32.700 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -36.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -489.081700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.081700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.081700 (E_RNA) where: Base-Base interactions energy: -351.245 where: short stacking energy: -122.555 Base-Backbone interact. energy: -0.557 local terms energy: -137.279664 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -32.646 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -442.474517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.474517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.474517 (E_RNA) where: Base-Base interactions energy: -305.071 where: short stacking energy: -112.464 Base-Backbone interact. energy: -1.056 local terms energy: -136.347141 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -20.071 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -407.363148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.363148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.363148 (E_RNA) where: Base-Base interactions energy: -275.588 where: short stacking energy: -119.459 Base-Backbone interact. energy: -0.510 local terms energy: -131.264698 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -27.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -404.136941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.136941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.136941 (E_RNA) where: Base-Base interactions energy: -275.508 where: short stacking energy: -126.096 Base-Backbone interact. energy: 2.011 local terms energy: -130.639485 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -19.226 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: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -243.503575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.503575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.503575 (E_RNA) where: Base-Base interactions energy: -143.517 where: short stacking energy: -71.855 Base-Backbone interact. energy: -0.564 local terms energy: -99.422227 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -13.885 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: 8, replica: 10 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -207.572094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.572094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.572094 (E_RNA) where: Base-Base interactions energy: -115.715 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.471 local terms energy: -91.386427 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -13.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -143.817359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.817359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.817359 (E_RNA) where: Base-Base interactions energy: -54.445 where: short stacking energy: -51.482 Base-Backbone interact. energy: 0.049 local terms energy: -90.251274 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -138.215755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.215755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.215755 (E_RNA) where: Base-Base interactions energy: -61.716 where: short stacking energy: -40.456 Base-Backbone interact. energy: -0.468 local terms energy: -76.031948 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: 5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -585.118343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.118343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.118343 (E_RNA) where: Base-Base interactions energy: -423.459 where: short stacking energy: -160.944 Base-Backbone interact. energy: -0.004 local terms energy: -161.655690 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -46.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -517.286679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.286679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286679 (E_RNA) where: Base-Base interactions energy: -384.842 where: short stacking energy: -135.179 Base-Backbone interact. energy: 5.785 local terms energy: -138.229471 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -29.810 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -33.328 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -472.842739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.842739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.842739 (E_RNA) where: Base-Base interactions energy: -341.998 where: short stacking energy: -131.896 Base-Backbone interact. energy: -1.159 local terms energy: -129.686062 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -27.406 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -34.424 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: 4, replica: 1 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -462.357834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.357834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.357834 (E_RNA) where: Base-Base interactions energy: -328.763 where: short stacking energy: -136.566 Base-Backbone interact. energy: -0.312 local terms energy: -133.283112 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -427.309037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.309037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.309037 (E_RNA) where: Base-Base interactions energy: -295.805 where: short stacking energy: -121.690 Base-Backbone interact. energy: -0.325 local terms energy: -131.179701 where: bonds (distance) C4'-P energy: -21.032 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -410.300536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.300536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.300536 (E_RNA) where: Base-Base interactions energy: -271.578 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.013 local terms energy: -138.815965 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -19.971 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: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -225.822941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.822941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.822941 (E_RNA) where: Base-Base interactions energy: -137.625 where: short stacking energy: -64.787 Base-Backbone interact. energy: -0.865 local terms energy: -87.333390 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -233.267535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.267535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.267535 (E_RNA) where: Base-Base interactions energy: -135.325 where: short stacking energy: -58.625 Base-Backbone interact. energy: 0.304 local terms energy: -98.246830 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -15.373 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: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -140.720336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.720336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.720336 (E_RNA) where: Base-Base interactions energy: -60.235 where: short stacking energy: -46.515 Base-Backbone interact. energy: -0.227 local terms energy: -81.134210 where: bonds (distance) C4'-P energy: -24.180 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -133.660904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.660904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.660904 (E_RNA) where: Base-Base interactions energy: -49.453 where: short stacking energy: -49.320 Base-Backbone interact. energy: 0.285 local terms energy: -84.492250 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: 0.346 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: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -588.046127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.046127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.046127 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -162.211 Base-Backbone interact. energy: -0.008 local terms energy: -158.913615 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -31.919 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -45.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -483.557993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.557993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.557993 (E_RNA) where: Base-Base interactions energy: -346.177 where: short stacking energy: -130.795 Base-Backbone interact. energy: -1.821 local terms energy: -135.560743 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -28.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -506.918824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.918824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.918824 (E_RNA) where: Base-Base interactions energy: -370.194 where: short stacking energy: -138.713 Base-Backbone interact. energy: 5.761 local terms energy: -142.486199 where: bonds (distance) C4'-P energy: -31.022 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -39.635 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: 1 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -469.823414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.823414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.823414 (E_RNA) where: Base-Base interactions energy: -332.032 where: short stacking energy: -126.505 Base-Backbone interact. energy: -1.060 local terms energy: -136.730760 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -31.053 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: 3 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -403.372112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.372112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.372112 (E_RNA) where: Base-Base interactions energy: -280.057 where: short stacking energy: -126.945 Base-Backbone interact. energy: 0.268 local terms energy: -125.527008 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -30.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -403.314429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.314429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.314429 (E_RNA) where: Base-Base interactions energy: -272.559 where: short stacking energy: -135.273 Base-Backbone interact. energy: -0.185 local terms energy: -130.569716 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -225.164864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.164864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.164864 (E_RNA) where: Base-Base interactions energy: -135.794 where: short stacking energy: -79.961 Base-Backbone interact. energy: -0.468 local terms energy: -88.903057 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -26.874 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -146.548263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.548263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.548263 (E_RNA) where: Base-Base interactions energy: -60.851 where: short stacking energy: -60.851 Base-Backbone interact. energy: -1.554 local terms energy: -84.143219 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -18.697 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -257.161778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.161778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.161778 (E_RNA) where: Base-Base interactions energy: -157.433 where: short stacking energy: -76.771 Base-Backbone interact. energy: -0.012 local terms energy: -100.764732 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -17.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -123.066686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.066686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.066686 (E_RNA) where: Base-Base interactions energy: -34.040 where: short stacking energy: -27.006 Base-Backbone interact. energy: 0.443 local terms energy: -89.469518 where: bonds (distance) C4'-P energy: -26.481 bonds (distance) P-C4' energy: -31.875 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -9.210 tors. eta vs tors. theta energy: 6.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -583.757913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.757913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.757913 (E_RNA) where: Base-Base interactions energy: -417.691 where: short stacking energy: -155.898 Base-Backbone interact. energy: -0.053 local terms energy: -166.014486 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -496.445062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.445062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.445062 (E_RNA) where: Base-Base interactions energy: -349.079 where: short stacking energy: -127.767 Base-Backbone interact. energy: -1.139 local terms energy: -146.227439 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -37.473 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: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -513.452283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.452283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.452283 (E_RNA) where: Base-Base interactions energy: -383.197 where: short stacking energy: -136.911 Base-Backbone interact. energy: 6.928 local terms energy: -137.183784 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -26.078 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -33.769 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: 4, replica: 1 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -453.637198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.637198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.637198 (E_RNA) where: Base-Base interactions energy: -327.650 where: short stacking energy: -120.791 Base-Backbone interact. energy: -0.771 local terms energy: -125.216080 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -27.608 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: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -416.251268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.251268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.251268 (E_RNA) where: Base-Base interactions energy: -269.306 where: short stacking energy: -122.357 Base-Backbone interact. energy: -0.329 local terms energy: -146.616245 where: bonds (distance) C4'-P energy: -31.115 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -33.862 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -32.524 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: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -401.538438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.538438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.538438 (E_RNA) where: Base-Base interactions energy: -284.344 where: short stacking energy: -121.723 Base-Backbone interact. energy: 0.853 local terms energy: -118.047482 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -235.724098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.724098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.724098 (E_RNA) where: Base-Base interactions energy: -135.706 where: short stacking energy: -80.055 Base-Backbone interact. energy: -1.009 local terms energy: -101.518690 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.510 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -198.285766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.285766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.285766 (E_RNA) where: Base-Base interactions energy: -101.316 where: short stacking energy: -57.647 Base-Backbone interact. energy: -1.197 local terms energy: -95.772417 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -136.599732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.599732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.599732 (E_RNA) where: Base-Base interactions energy: -57.381 where: short stacking energy: -37.702 Base-Backbone interact. energy: -1.519 local terms energy: -77.700149 where: bonds (distance) C4'-P energy: -27.662 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: 4.151 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: 142 Temperature: 1.350000 Total energy: -152.966043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.966043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.966043 (E_RNA) where: Base-Base interactions energy: -67.340 where: short stacking energy: -41.004 Base-Backbone interact. energy: 1.562 local terms energy: -87.188221 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -25.978 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -5.280 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -577.921993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921993 (E_RNA) where: Base-Base interactions energy: -424.734 where: short stacking energy: -158.307 Base-Backbone interact. energy: -0.003 local terms energy: -153.184271 where: bonds (distance) C4'-P energy: -24.860 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -45.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -524.759036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.759036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.759036 (E_RNA) where: Base-Base interactions energy: -381.483 where: short stacking energy: -138.354 Base-Backbone interact. energy: 5.749 local terms energy: -149.024630 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -22.065 tors. eta vs tors. theta energy: -36.345 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -481.863754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.863754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.863754 (E_RNA) where: Base-Base interactions energy: -338.129 where: short stacking energy: -138.064 Base-Backbone interact. energy: 0.055 local terms energy: -143.789376 where: bonds (distance) C4'-P energy: -24.328 bonds (distance) P-C4' energy: -30.238 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -36.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -416.263756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.263756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.263756 (E_RNA) where: Base-Base interactions energy: -274.717 where: short stacking energy: -121.743 Base-Backbone interact. energy: -0.054 local terms energy: -141.492953 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -34.288 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: 1 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -427.528442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.528442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.528442 (E_RNA) where: Base-Base interactions energy: -291.579 where: short stacking energy: -123.858 Base-Backbone interact. energy: 0.410 local terms energy: -136.359879 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -405.065239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.065239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.065239 (E_RNA) where: Base-Base interactions energy: -278.100 where: short stacking energy: -110.311 Base-Backbone interact. energy: -0.482 local terms energy: -126.749658 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -28.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -211.673311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.673311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.673311 (E_RNA) where: Base-Base interactions energy: -109.526 where: short stacking energy: -57.073 Base-Backbone interact. energy: -1.703 local terms energy: -100.443902 where: bonds (distance) C4'-P energy: -26.107 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: -4.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -141.572997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.572997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.572997 (E_RNA) where: Base-Base interactions energy: -56.218 where: short stacking energy: -44.734 Base-Backbone interact. energy: 2.471 local terms energy: -87.826834 where: bonds (distance) C4'-P energy: -29.189 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -155.692065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.692065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.692065 (E_RNA) where: Base-Base interactions energy: -50.709 where: short stacking energy: -49.368 Base-Backbone interact. energy: -0.332 local terms energy: -104.651684 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -8.371 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: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -133.309725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.309725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.309725 (E_RNA) where: Base-Base interactions energy: -55.975 where: short stacking energy: -45.348 Base-Backbone interact. energy: -0.068 local terms energy: -77.266460 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -8.688 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -589.675897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.675897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.675897 (E_RNA) where: Base-Base interactions energy: -437.031 where: short stacking energy: -165.512 Base-Backbone interact. energy: -0.045 local terms energy: -152.600009 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -515.467666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.467666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.467666 (E_RNA) where: Base-Base interactions energy: -375.870 where: short stacking energy: -135.363 Base-Backbone interact. energy: 5.784 local terms energy: -145.381577 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -33.979 flat angles P-C4'-P energy: -26.265 tors. eta vs tors. theta energy: -33.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -425.417595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.417595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.417595 (E_RNA) where: Base-Base interactions energy: -288.018 where: short stacking energy: -136.006 Base-Backbone interact. energy: -0.628 local terms energy: -136.771415 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -471.765157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.765157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.765157 (E_RNA) where: Base-Base interactions energy: -347.476 where: short stacking energy: -126.858 Base-Backbone interact. energy: -0.818 local terms energy: -123.471291 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.435 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: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -412.519564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.519564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.519564 (E_RNA) where: Base-Base interactions energy: -288.199 where: short stacking energy: -127.082 Base-Backbone interact. energy: -1.275 local terms energy: -123.045154 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -19.985 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: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -395.137813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.137813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.137813 (E_RNA) where: Base-Base interactions energy: -274.818 where: short stacking energy: -118.320 Base-Backbone interact. energy: -0.710 local terms energy: -119.609770 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -31.461 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: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -173.486114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.486114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.486114 (E_RNA) where: Base-Base interactions energy: -74.404 where: short stacking energy: -62.520 Base-Backbone interact. energy: -0.296 local terms energy: -98.785649 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -26.666 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -11.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -199.617545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.617545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.617545 (E_RNA) where: Base-Base interactions energy: -103.494 where: short stacking energy: -61.133 Base-Backbone interact. energy: -0.465 local terms energy: -95.658002 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -6.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -167.553186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.553186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.553186 (E_RNA) where: Base-Base interactions energy: -74.147 where: short stacking energy: -40.477 Base-Backbone interact. energy: -1.557 local terms energy: -91.848833 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -28.475 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -143.612470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.612470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.612470 (E_RNA) where: Base-Base interactions energy: -58.113 where: short stacking energy: -41.120 Base-Backbone interact. energy: -2.142 local terms energy: -83.357705 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: 7.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -582.345971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.345971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.345971 (E_RNA) where: Base-Base interactions energy: -426.377 where: short stacking energy: -159.348 Base-Backbone interact. energy: -0.122 local terms energy: -155.846802 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.779 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: 2, replica: 8 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -519.084716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.084716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.084716 (E_RNA) where: Base-Base interactions energy: -376.566 where: short stacking energy: -143.501 Base-Backbone interact. energy: 4.669 local terms energy: -147.187106 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -34.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -434.373186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.373186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.373186 (E_RNA) where: Base-Base interactions energy: -286.166 where: short stacking energy: -138.791 Base-Backbone interact. energy: -0.673 local terms energy: -147.534623 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -39.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -462.130413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.130413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.130413 (E_RNA) where: Base-Base interactions energy: -335.602 where: short stacking energy: -121.585 Base-Backbone interact. energy: -1.036 local terms energy: -125.492396 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -20.060 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: 5, replica: 3 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -397.032551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.032551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.032551 (E_RNA) where: Base-Base interactions energy: -272.150 where: short stacking energy: -121.899 Base-Backbone interact. energy: 0.385 local terms energy: -125.267348 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -398.053933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.053933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.053933 (E_RNA) where: Base-Base interactions energy: -279.559 where: short stacking energy: -116.898 Base-Backbone interact. energy: -0.227 local terms energy: -118.268240 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -27.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -163.233171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.233171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.233171 (E_RNA) where: Base-Base interactions energy: -70.550 where: short stacking energy: -56.695 Base-Backbone interact. energy: -0.290 local terms energy: -92.393438 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.545 flat angles C4'-P-C4' energy: -20.857 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -2.044 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: 10 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -188.132208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.132208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.132208 (E_RNA) where: Base-Base interactions energy: -79.827 where: short stacking energy: -51.018 Base-Backbone interact. energy: -0.299 local terms energy: -108.006297 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -7.396 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: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -140.024080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.024080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.024080 (E_RNA) where: Base-Base interactions energy: -54.654 where: short stacking energy: -51.597 Base-Backbone interact. energy: 0.443 local terms energy: -85.812865 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -2.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -135.937652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.937652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.937652 (E_RNA) where: Base-Base interactions energy: -52.032 where: short stacking energy: -26.316 Base-Backbone interact. energy: -1.011 local terms energy: -82.895460 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -10.571 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: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -585.633289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.633289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.633289 (E_RNA) where: Base-Base interactions energy: -436.854 where: short stacking energy: -162.700 Base-Backbone interact. energy: -0.147 local terms energy: -148.631950 where: bonds (distance) C4'-P energy: -17.770 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -44.842 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: 146 Temperature: 0.950000 Total energy: -513.608629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.608629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.608629 (E_RNA) where: Base-Base interactions energy: -379.316 where: short stacking energy: -134.475 Base-Backbone interact. energy: 5.472 local terms energy: -139.765191 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -32.196 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -486.857282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.857282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.857282 (E_RNA) where: Base-Base interactions energy: -346.435 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.678 local terms energy: -139.744968 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -35.474 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: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -433.022216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.022216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.022216 (E_RNA) where: Base-Base interactions energy: -289.233 where: short stacking energy: -132.278 Base-Backbone interact. energy: -1.060 local terms energy: -143.361109 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -429.283492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.283492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.283492 (E_RNA) where: Base-Base interactions energy: -301.930 where: short stacking energy: -120.633 Base-Backbone interact. energy: -1.230 local terms energy: -126.123279 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -28.425 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -384.313895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.313895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.313895 (E_RNA) where: Base-Base interactions energy: -267.789 where: short stacking energy: -111.991 Base-Backbone interact. energy: 1.919 local terms energy: -118.444277 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -25.376 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: 10 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -198.188248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.188248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.188248 (E_RNA) where: Base-Base interactions energy: -95.460 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.202 local terms energy: -102.526348 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -6.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -143.086559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.086559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.086559 (E_RNA) where: Base-Base interactions energy: -54.926 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.651 local terms energy: -89.462738 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: 0.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -175.258879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.258879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.258879 (E_RNA) where: Base-Base interactions energy: -95.613 where: short stacking energy: -52.003 Base-Backbone interact. energy: -0.826 local terms energy: -78.819928 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -130.504896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.504896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.504896 (E_RNA) where: Base-Base interactions energy: -50.781 where: short stacking energy: -48.177 Base-Backbone interact. energy: -0.694 local terms energy: -79.030075 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -32.929 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -588.538972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.538972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.538972 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -161.100 Base-Backbone interact. energy: -0.181 local terms energy: -156.385017 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -44.559 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: 147 Temperature: 0.950000 Total energy: -475.677117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.677117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677117 (E_RNA) where: Base-Base interactions energy: -335.327 where: short stacking energy: -121.896 Base-Backbone interact. energy: 0.256 local terms energy: -140.605985 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -28.050 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: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -504.713825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.713825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.713825 (E_RNA) where: Base-Base interactions energy: -373.360 where: short stacking energy: -131.594 Base-Backbone interact. energy: 5.899 local terms energy: -137.252982 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -33.063 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: 1 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -441.357269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.357269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.357269 (E_RNA) where: Base-Base interactions energy: -307.085 where: short stacking energy: -119.036 Base-Backbone interact. energy: -1.622 local terms energy: -132.650025 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -411.742393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.742393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.742393 (E_RNA) where: Base-Base interactions energy: -285.467 where: short stacking energy: -124.746 Base-Backbone interact. energy: -0.944 local terms energy: -125.330780 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -39.430 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: 6, replica: 3 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -395.723501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.723501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.723501 (E_RNA) where: Base-Base interactions energy: -260.692 where: short stacking energy: -118.105 Base-Backbone interact. energy: -1.315 local terms energy: -135.432675 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -26.999 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -246.273053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.273053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.273053 (E_RNA) where: Base-Base interactions energy: -141.462 where: short stacking energy: -58.344 Base-Backbone interact. energy: 0.708 local terms energy: -105.518987 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -6.684 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: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -194.846200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.846200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.846200 (E_RNA) where: Base-Base interactions energy: -104.363 where: short stacking energy: -52.043 Base-Backbone interact. energy: -0.139 local terms energy: -90.344546 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -15.294 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: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -142.671256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.671256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.671256 (E_RNA) where: Base-Base interactions energy: -53.171 where: short stacking energy: -46.566 Base-Backbone interact. energy: -1.191 local terms energy: -88.308680 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -172.368167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.368167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.368167 (E_RNA) where: Base-Base interactions energy: -95.017 where: short stacking energy: -36.050 Base-Backbone interact. energy: -0.335 local terms energy: -77.492636 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -588.228793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.228793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.228793 (E_RNA) where: Base-Base interactions energy: -432.074 where: short stacking energy: -162.275 Base-Backbone interact. energy: -0.124 local terms energy: -156.031077 where: bonds (distance) C4'-P energy: -26.021 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -470.569690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.569690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.569690 (E_RNA) where: Base-Base interactions energy: -343.608 where: short stacking energy: -124.981 Base-Backbone interact. energy: 0.651 local terms energy: -127.613272 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -32.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -505.445304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.445304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.445304 (E_RNA) where: Base-Base interactions energy: -374.028 where: short stacking energy: -127.812 Base-Backbone interact. energy: 5.538 local terms energy: -137.007068 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -408.178314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.178314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.178314 (E_RNA) where: Base-Base interactions energy: -280.111 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.064 local terms energy: -128.002689 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -29.559 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -32.544 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: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -414.232499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.232499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.232499 (E_RNA) where: Base-Base interactions energy: -278.071 where: short stacking energy: -134.120 Base-Backbone interact. energy: -1.518 local terms energy: -134.643291 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -402.898775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.898775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.898775 (E_RNA) where: Base-Base interactions energy: -281.850 where: short stacking energy: -124.558 Base-Backbone interact. energy: 1.575 local terms energy: -123.190418 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -235.290518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.290518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.290518 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -64.952 Base-Backbone interact. energy: 1.250 local terms energy: -99.983595 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -24.824 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.404 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -225.860377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.860377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.860377 (E_RNA) where: Base-Base interactions energy: -114.004 where: short stacking energy: -67.149 Base-Backbone interact. energy: 0.544 local terms energy: -112.400614 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -31.070 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -12.638 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -155.951466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.951466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.951466 (E_RNA) where: Base-Base interactions energy: -67.938 where: short stacking energy: -29.277 Base-Backbone interact. energy: -1.110 local terms energy: -86.903238 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: 7.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -147.150930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.150930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.150930 (E_RNA) where: Base-Base interactions energy: -69.466 where: short stacking energy: -51.818 Base-Backbone interact. energy: 1.167 local terms energy: -78.852508 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -16.872 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -0.891 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: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -583.029444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.029444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.029444 (E_RNA) where: Base-Base interactions energy: -426.424 where: short stacking energy: -153.037 Base-Backbone interact. energy: -0.221 local terms energy: -156.384997 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -45.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -515.058841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.058841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.058841 (E_RNA) where: Base-Base interactions energy: -383.100 where: short stacking energy: -138.858 Base-Backbone interact. energy: 5.183 local terms energy: -137.141802 where: bonds (distance) C4'-P energy: -31.973 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -476.503817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.503817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.503817 (E_RNA) where: Base-Base interactions energy: -341.636 where: short stacking energy: -136.437 Base-Backbone interact. energy: -0.630 local terms energy: -134.237963 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -33.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -419.551431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.551431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.551431 (E_RNA) where: Base-Base interactions energy: -287.327 where: short stacking energy: -131.439 Base-Backbone interact. energy: 0.221 local terms energy: -132.445442 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -386.319738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.319738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.319738 (E_RNA) where: Base-Base interactions energy: -246.781 where: short stacking energy: -116.568 Base-Backbone interact. energy: -0.253 local terms energy: -139.284912 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -405.788715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.788715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.788715 (E_RNA) where: Base-Base interactions energy: -280.171 where: short stacking energy: -122.176 Base-Backbone interact. energy: -0.404 local terms energy: -125.325757 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -217.380428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.380428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.380428 (E_RNA) where: Base-Base interactions energy: -128.461 where: short stacking energy: -75.807 Base-Backbone interact. energy: 6.547 local terms energy: -95.465618 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -20.134 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -5.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -205.025826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.025826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.025826 (E_RNA) where: Base-Base interactions energy: -107.444 where: short stacking energy: -66.054 Base-Backbone interact. energy: -1.525 local terms energy: -96.056779 where: bonds (distance) C4'-P energy: -26.004 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -182.863954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.863954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.863954 (E_RNA) where: Base-Base interactions energy: -93.854 where: short stacking energy: -55.642 Base-Backbone interact. energy: 1.277 local terms energy: -90.286953 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -7.544 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -143.827524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.827524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.827524 (E_RNA) where: Base-Base interactions energy: -53.457 where: short stacking energy: -52.976 Base-Backbone interact. energy: -1.053 local terms energy: -89.317275 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -18.597 flat angles P-C4'-P energy: -17.377 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -585.795044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.795044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.795044 (E_RNA) where: Base-Base interactions energy: -425.789 where: short stacking energy: -159.226 Base-Backbone interact. energy: -0.226 local terms energy: -159.780083 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -26.462 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -524.307857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.307857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.307857 (E_RNA) where: Base-Base interactions energy: -397.486 where: short stacking energy: -146.444 Base-Backbone interact. energy: 6.183 local terms energy: -133.005074 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -476.705373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.705373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.705373 (E_RNA) where: Base-Base interactions energy: -339.674 where: short stacking energy: -125.846 Base-Backbone interact. energy: 0.688 local terms energy: -137.719871 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -411.006581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.006581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.006581 (E_RNA) where: Base-Base interactions energy: -280.529 where: short stacking energy: -114.797 Base-Backbone interact. energy: 0.679 local terms energy: -131.156307 where: bonds (distance) C4'-P energy: -28.584 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -27.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -414.636611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.636611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.636611 (E_RNA) where: Base-Base interactions energy: -272.715 where: short stacking energy: -128.399 Base-Backbone interact. energy: -0.095 local terms energy: -141.827024 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -364.648100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.648100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.648100 (E_RNA) where: Base-Base interactions energy: -247.106 where: short stacking energy: -96.597 Base-Backbone interact. energy: 0.180 local terms energy: -118.019303 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -160.605556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.605556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.605556 (E_RNA) where: Base-Base interactions energy: -57.391 where: short stacking energy: -46.209 Base-Backbone interact. energy: -0.516 local terms energy: -102.698560 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -190.775289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.775289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.775289 (E_RNA) where: Base-Base interactions energy: -94.198 where: short stacking energy: -55.523 Base-Backbone interact. energy: -0.038 local terms energy: -96.538841 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -4.698 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: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -134.318245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.318245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.318245 (E_RNA) where: Base-Base interactions energy: -60.283 where: short stacking energy: -31.472 Base-Backbone interact. energy: -1.050 local terms energy: -72.986072 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -1.015 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -126.890471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.890471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.890471 (E_RNA) where: Base-Base interactions energy: -43.632 where: short stacking energy: -37.148 Base-Backbone interact. energy: 3.174 local terms energy: -86.612055 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -2.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -587.896253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.896253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.896253 (E_RNA) where: Base-Base interactions energy: -432.483 where: short stacking energy: -165.490 Base-Backbone interact. energy: -0.014 local terms energy: -155.398931 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -31.958 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.043 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -517.951062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.951062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.951062 (E_RNA) where: Base-Base interactions energy: -373.369 where: short stacking energy: -129.479 Base-Backbone interact. energy: -0.416 local terms energy: -144.165739 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -34.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -458.498594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.498594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.498594 (E_RNA) where: Base-Base interactions energy: -325.400 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.324 local terms energy: -132.775272 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -29.690 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -419.982638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.982638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.982638 (E_RNA) where: Base-Base interactions energy: -282.131 where: short stacking energy: -127.889 Base-Backbone interact. energy: -0.151 local terms energy: -137.700692 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -36.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -387.587515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.587515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.587515 (E_RNA) where: Base-Base interactions energy: -255.011 where: short stacking energy: -109.262 Base-Backbone interact. energy: -0.633 local terms energy: -131.943270 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -375.925315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.925315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.925315 (E_RNA) where: Base-Base interactions energy: -261.930 where: short stacking energy: -101.593 Base-Backbone interact. energy: -0.945 local terms energy: -113.050071 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -26.118 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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -170.220088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.220088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.220088 (E_RNA) where: Base-Base interactions energy: -86.248 where: short stacking energy: -50.993 Base-Backbone interact. energy: -0.392 local terms energy: -83.580352 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -15.067 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -5.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -151.830431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.830431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.830431 (E_RNA) where: Base-Base interactions energy: -59.054 where: short stacking energy: -50.670 Base-Backbone interact. energy: -0.290 local terms energy: -92.719863 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -11.106 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -4.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -201.153852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.153852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.153852 (E_RNA) where: Base-Base interactions energy: -124.021 where: short stacking energy: -64.671 Base-Backbone interact. energy: -0.193 local terms energy: -76.939914 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -132.536208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.536208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.536208 (E_RNA) where: Base-Base interactions energy: -42.952 where: short stacking energy: -30.911 Base-Backbone interact. energy: -0.845 local terms energy: -88.739683 where: bonds (distance) C4'-P energy: -26.552 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -591.778310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.778310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.778310 (E_RNA) where: Base-Base interactions energy: -432.929 where: short stacking energy: -165.317 Base-Backbone interact. energy: -0.002 local terms energy: -158.847897 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -46.057 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -511.172477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.172477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.172477 (E_RNA) where: Base-Base interactions energy: -382.721 where: short stacking energy: -134.864 Base-Backbone interact. energy: 4.817 local terms energy: -133.269330 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -495.076353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.076353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.076353 (E_RNA) where: Base-Base interactions energy: -348.114 where: short stacking energy: -137.687 Base-Backbone interact. energy: -2.089 local terms energy: -144.873807 where: bonds (distance) C4'-P energy: -31.331 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -38.492 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: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -422.410113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.410113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.410113 (E_RNA) where: Base-Base interactions energy: -278.385 where: short stacking energy: -123.226 Base-Backbone interact. energy: -0.786 local terms energy: -143.239307 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -38.552 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: 5, replica: 1 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -390.487430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.487430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.487430 (E_RNA) where: Base-Base interactions energy: -258.649 where: short stacking energy: -97.883 Base-Backbone interact. energy: -1.090 local terms energy: -130.748583 where: bonds (distance) C4'-P energy: -30.900 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -390.770681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.770681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.770681 (E_RNA) where: Base-Base interactions energy: -270.656 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.394 local terms energy: -119.721089 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -15.642 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: 7, replica: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -184.939802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.939802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.939802 (E_RNA) where: Base-Base interactions energy: -92.416 where: short stacking energy: -65.397 Base-Backbone interact. energy: -0.416 local terms energy: -93.338984 where: bonds (distance) C4'-P energy: -26.579 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -176.712513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.712513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.712513 (E_RNA) where: Base-Base interactions energy: -84.769 where: short stacking energy: -45.064 Base-Backbone interact. energy: 1.191 local terms energy: -93.133858 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -188.195444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.195444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.195444 (E_RNA) where: Base-Base interactions energy: -103.550 where: short stacking energy: -69.527 Base-Backbone interact. energy: -0.022 local terms energy: -84.623191 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -9.584 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: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -128.270118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.270118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.270118 (E_RNA) where: Base-Base interactions energy: -53.684 where: short stacking energy: -48.828 Base-Backbone interact. energy: 1.259 local terms energy: -75.844488 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -591.449313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.449313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449313 (E_RNA) where: Base-Base interactions energy: -426.597 where: short stacking energy: -158.524 Base-Backbone interact. energy: -0.422 local terms energy: -164.430154 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -35.179 flat angles P-C4'-P energy: -26.306 tors. eta vs tors. theta energy: -47.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -512.622868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.622868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.622868 (E_RNA) where: Base-Base interactions energy: -380.392 where: short stacking energy: -136.332 Base-Backbone interact. energy: 5.572 local terms energy: -137.803176 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -30.673 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -493.118960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.118960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.118960 (E_RNA) where: Base-Base interactions energy: -357.401 where: short stacking energy: -132.491 Base-Backbone interact. energy: -0.815 local terms energy: -134.936084 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -36.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -424.194035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.194035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.194035 (E_RNA) where: Base-Base interactions energy: -278.669 where: short stacking energy: -128.435 Base-Backbone interact. energy: -0.211 local terms energy: -145.314401 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -35.655 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: 5, replica: 1 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -399.062545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.062545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.062545 (E_RNA) where: Base-Base interactions energy: -273.030 where: short stacking energy: -117.950 Base-Backbone interact. energy: 2.162 local terms energy: -128.194754 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -29.305 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: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -388.152158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.152158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.152158 (E_RNA) where: Base-Base interactions energy: -266.029 where: short stacking energy: -119.042 Base-Backbone interact. energy: -1.560 local terms energy: -120.563201 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -28.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -186.013666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.013666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.013666 (E_RNA) where: Base-Base interactions energy: -89.790 where: short stacking energy: -53.676 Base-Backbone interact. energy: -0.362 local terms energy: -95.861559 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -4.017 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -188.882424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.882424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.882424 (E_RNA) where: Base-Base interactions energy: -103.548 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.846 local terms energy: -84.488421 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -5.481 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -149.481202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.481202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.481202 (E_RNA) where: Base-Base interactions energy: -62.930 where: short stacking energy: -41.792 Base-Backbone interact. energy: -0.303 local terms energy: -86.248138 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: 4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -124.522013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.522013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.522013 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -26.477 Base-Backbone interact. energy: 1.105 local terms energy: -78.062432 where: bonds (distance) C4'-P energy: -19.653 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: 11.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -584.946254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.946254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.946254 (E_RNA) where: Base-Base interactions energy: -419.773 where: short stacking energy: -159.265 Base-Backbone interact. energy: -0.219 local terms energy: -164.954176 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -46.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -515.305213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.305213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.305213 (E_RNA) where: Base-Base interactions energy: -376.485 where: short stacking energy: -138.295 Base-Backbone interact. energy: 2.940 local terms energy: -142.327515 where: bonds (distance) C4'-P energy: -25.296 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -489.319253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.319253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.319253 (E_RNA) where: Base-Base interactions energy: -353.327 where: short stacking energy: -130.828 Base-Backbone interact. energy: -0.585 local terms energy: -135.406881 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -422.675779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.675779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.675779 (E_RNA) where: Base-Base interactions energy: -289.624 where: short stacking energy: -133.493 Base-Backbone interact. energy: -0.098 local terms energy: -132.953454 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -412.339513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.339513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.339513 (E_RNA) where: Base-Base interactions energy: -284.821 where: short stacking energy: -121.182 Base-Backbone interact. energy: -0.007 local terms energy: -128.587877 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -29.635 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: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -398.166755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.166755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.166755 (E_RNA) where: Base-Base interactions energy: -269.948 where: short stacking energy: -109.136 Base-Backbone interact. energy: -0.328 local terms energy: -127.936701 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -24.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -178.496199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.496199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.496199 (E_RNA) where: Base-Base interactions energy: -93.641 where: short stacking energy: -43.580 Base-Backbone interact. energy: 1.706 local terms energy: -86.561444 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: 0.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -158.124254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.124254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.124254 (E_RNA) where: Base-Base interactions energy: -80.598 where: short stacking energy: -50.355 Base-Backbone interact. energy: -1.033 local terms energy: -76.492885 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -7.536 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -141.798839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.798839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.798839 (E_RNA) where: Base-Base interactions energy: -57.999 where: short stacking energy: -47.882 Base-Backbone interact. energy: -1.538 local terms energy: -82.261721 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -136.666670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.666670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.666670 (E_RNA) where: Base-Base interactions energy: -49.591 where: short stacking energy: -34.051 Base-Backbone interact. energy: -0.610 local terms energy: -86.465963 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: 1.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -601.627469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.627469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.627469 (E_RNA) where: Base-Base interactions energy: -436.008 where: short stacking energy: -161.218 Base-Backbone interact. energy: -0.001 local terms energy: -165.618585 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -47.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -527.108028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.108028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.108028 (E_RNA) where: Base-Base interactions energy: -384.506 where: short stacking energy: -135.574 Base-Backbone interact. energy: 6.699 local terms energy: -149.300455 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -37.417 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: 3, replica: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -483.363138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.363138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.363138 (E_RNA) where: Base-Base interactions energy: -338.953 where: short stacking energy: -115.289 Base-Backbone interact. energy: -1.379 local terms energy: -143.031758 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -33.061 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: 155 Temperature: 1.050000 Total energy: -406.341296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.341296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.341296 (E_RNA) where: Base-Base interactions energy: -272.225 where: short stacking energy: -119.522 Base-Backbone interact. energy: -0.390 local terms energy: -133.725806 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -29.297 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: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -421.073181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.073181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.073181 (E_RNA) where: Base-Base interactions energy: -281.029 where: short stacking energy: -134.267 Base-Backbone interact. energy: -0.270 local terms energy: -139.774365 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -39.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -400.259438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.259438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.259438 (E_RNA) where: Base-Base interactions energy: -273.885 where: short stacking energy: -107.021 Base-Backbone interact. energy: 3.693 local terms energy: -130.067007 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -23.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -191.842786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.842786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.842786 (E_RNA) where: Base-Base interactions energy: -103.651 where: short stacking energy: -50.077 Base-Backbone interact. energy: -1.268 local terms energy: -86.923249 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -6.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -191.067041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.067041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.067041 (E_RNA) where: Base-Base interactions energy: -105.824 where: short stacking energy: -70.226 Base-Backbone interact. energy: -0.611 local terms energy: -87.790645 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.159 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -143.429714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.429714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.429714 (E_RNA) where: Base-Base interactions energy: -73.592 where: short stacking energy: -46.972 Base-Backbone interact. energy: -0.853 local terms energy: -68.988164 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: 3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -139.178250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.178250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.178250 (E_RNA) where: Base-Base interactions energy: -52.248 where: short stacking energy: -38.565 Base-Backbone interact. energy: -0.479 local terms energy: -86.663833 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -16.621 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -2.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -597.810169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.810169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.810169 (E_RNA) where: Base-Base interactions energy: -439.009 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.001 local terms energy: -158.800598 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -26.347 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -510.774219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.774219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.774219 (E_RNA) where: Base-Base interactions energy: -375.382 where: short stacking energy: -131.919 Base-Backbone interact. energy: 5.876 local terms energy: -141.268102 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -31.955 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -484.459889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.459889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.459889 (E_RNA) where: Base-Base interactions energy: -360.002 where: short stacking energy: -133.279 Base-Backbone interact. energy: -0.814 local terms energy: -124.072668 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -407.145365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.145365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.145365 (E_RNA) where: Base-Base interactions energy: -274.641 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.377 local terms energy: -132.127265 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -35.264 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: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -435.678487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.678487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.678487 (E_RNA) where: Base-Base interactions energy: -302.755 where: short stacking energy: -129.864 Base-Backbone interact. energy: 0.444 local terms energy: -133.367692 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -39.523 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -401.419058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.419058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.419058 (E_RNA) where: Base-Base interactions energy: -268.221 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.206 local terms energy: -132.992292 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -213.682653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.682653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.682653 (E_RNA) where: Base-Base interactions energy: -108.632 where: short stacking energy: -66.082 Base-Backbone interact. energy: -0.833 local terms energy: -104.217129 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -8.484 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: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -195.060538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.060538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.060538 (E_RNA) where: Base-Base interactions energy: -104.374 where: short stacking energy: -57.569 Base-Backbone interact. energy: -1.844 local terms energy: -88.843241 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -130.454999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.454999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.454999 (E_RNA) where: Base-Base interactions energy: -45.239 where: short stacking energy: -33.448 Base-Backbone interact. energy: -1.874 local terms energy: -83.341347 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: 2.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -162.616752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.616752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.616752 (E_RNA) where: Base-Base interactions energy: -80.696 where: short stacking energy: -52.494 Base-Backbone interact. energy: -0.342 local terms energy: -81.697276 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: 0.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -588.735169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.735169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.735169 (E_RNA) where: Base-Base interactions energy: -432.318 where: short stacking energy: -167.202 Base-Backbone interact. energy: -0.055 local terms energy: -156.361274 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -35.045 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -44.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -518.595674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.595674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.595674 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -137.774 Base-Backbone interact. energy: 7.896 local terms energy: -153.245823 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -32.524 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -481.629389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.629389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.629389 (E_RNA) where: Base-Base interactions energy: -339.621 where: short stacking energy: -126.277 Base-Backbone interact. energy: -1.752 local terms energy: -140.256797 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -32.684 flat angles P-C4'-P energy: -17.946 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: 4, replica: 3 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -445.664781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.664781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.664781 (E_RNA) where: Base-Base interactions energy: -302.247 where: short stacking energy: -135.882 Base-Backbone interact. energy: 1.330 local terms energy: -144.747516 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.765 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: 5, replica: 1 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -374.714909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.714909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.714909 (E_RNA) where: Base-Base interactions energy: -251.426 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.103 local terms energy: -123.186196 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -28.073 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -406.531724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.531724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.531724 (E_RNA) where: Base-Base interactions energy: -267.867 where: short stacking energy: -126.139 Base-Backbone interact. energy: -0.773 local terms energy: -137.891576 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.208 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: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -205.500274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.500274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.500274 (E_RNA) where: Base-Base interactions energy: -112.857 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.528 local terms energy: -92.116215 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -7.183 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: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -231.770897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.770897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.770897 (E_RNA) where: Base-Base interactions energy: -138.228 where: short stacking energy: -61.377 Base-Backbone interact. energy: -0.257 local terms energy: -93.285895 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -12.257 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: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -172.675100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.675100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.675100 (E_RNA) where: Base-Base interactions energy: -82.856 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.159 local terms energy: -89.660733 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -128.497703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.497703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.497703 (E_RNA) where: Base-Base interactions energy: -50.931 where: short stacking energy: -47.662 Base-Backbone interact. energy: -0.028 local terms energy: -77.714328 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: 2.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -585.344379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.344379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.344379 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -163.815 Base-Backbone interact. energy: -0.124 local terms energy: -156.761996 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -527.494841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.494841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.494841 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -145.718 Base-Backbone interact. energy: 5.475 local terms energy: -138.017201 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -480.563855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.563855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.563855 (E_RNA) where: Base-Base interactions energy: -340.734 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.727 local terms energy: -139.103378 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -18.722 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: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -446.660773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.660773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.660773 (E_RNA) where: Base-Base interactions energy: -309.446 where: short stacking energy: -143.058 Base-Backbone interact. energy: 2.131 local terms energy: -139.346207 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -40.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -415.844651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.844651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.844651 (E_RNA) where: Base-Base interactions energy: -285.046 where: short stacking energy: -130.849 Base-Backbone interact. energy: -0.401 local terms energy: -130.398292 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -390.352901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.352901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.352901 (E_RNA) where: Base-Base interactions energy: -268.399 where: short stacking energy: -118.001 Base-Backbone interact. energy: 0.747 local terms energy: -123.283585 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -28.839 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -279.884341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.884341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.884341 (E_RNA) where: Base-Base interactions energy: -162.045 where: short stacking energy: -73.743 Base-Backbone interact. energy: -0.072 local terms energy: -117.767478 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -26.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -221.635234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.635234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.635234 (E_RNA) where: Base-Base interactions energy: -122.054 where: short stacking energy: -73.153 Base-Backbone interact. energy: -0.200 local terms energy: -99.380881 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -174.843264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.843264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.843264 (E_RNA) where: Base-Base interactions energy: -81.051 where: short stacking energy: -48.641 Base-Backbone interact. energy: -0.180 local terms energy: -93.612371 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -11.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -135.996515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.996515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.996515 (E_RNA) where: Base-Base interactions energy: -39.946 where: short stacking energy: -35.022 Base-Backbone interact. energy: -0.141 local terms energy: -95.909984 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -12.126 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: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -589.506848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.506848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506848 (E_RNA) where: Base-Base interactions energy: -427.242 where: short stacking energy: -161.676 Base-Backbone interact. energy: -0.016 local terms energy: -162.247961 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -28.693 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -45.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -513.186364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.186364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.186364 (E_RNA) where: Base-Base interactions energy: -369.915 where: short stacking energy: -138.643 Base-Backbone interact. energy: 5.950 local terms energy: -149.221138 where: bonds (distance) C4'-P energy: -29.812 bonds (distance) P-C4' energy: -31.731 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -24.808 tors. eta vs tors. theta energy: -30.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -486.544931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.544931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.544931 (E_RNA) where: Base-Base interactions energy: -352.582 where: short stacking energy: -130.409 Base-Backbone interact. energy: -0.272 local terms energy: -134.334160 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -32.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -419.045148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.045148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.045148 (E_RNA) where: Base-Base interactions energy: -290.434 where: short stacking energy: -125.991 Base-Backbone interact. energy: -0.136 local terms energy: -128.474863 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -29.317 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: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -421.827118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.827118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.827118 (E_RNA) where: Base-Base interactions energy: -294.996 where: short stacking energy: -120.350 Base-Backbone interact. energy: 0.031 local terms energy: -126.862053 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -383.639310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.639310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.639310 (E_RNA) where: Base-Base interactions energy: -259.396 where: short stacking energy: -122.064 Base-Backbone interact. energy: 0.420 local terms energy: -124.662801 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -23.064 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: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -216.216137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.216137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.216137 (E_RNA) where: Base-Base interactions energy: -129.349 where: short stacking energy: -67.582 Base-Backbone interact. energy: -0.583 local terms energy: -86.284486 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -8.351 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: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -226.605782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.605782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.605782 (E_RNA) where: Base-Base interactions energy: -134.470 where: short stacking energy: -64.107 Base-Backbone interact. energy: -0.536 local terms energy: -91.600291 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -6.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -141.448766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.448766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.448766 (E_RNA) where: Base-Base interactions energy: -56.735 where: short stacking energy: -46.118 Base-Backbone interact. energy: -0.121 local terms energy: -84.591985 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -127.053143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.053143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.053143 (E_RNA) where: Base-Base interactions energy: -49.839 where: short stacking energy: -34.725 Base-Backbone interact. energy: 0.375 local terms energy: -77.588939 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -23.724 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: 2.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -588.906398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.906398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.906398 (E_RNA) where: Base-Base interactions energy: -423.000 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.001 local terms energy: -165.905307 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -28.377 tors. eta vs tors. theta energy: -46.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -513.203541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.203541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.203541 (E_RNA) where: Base-Base interactions energy: -374.273 where: short stacking energy: -132.321 Base-Backbone interact. energy: 6.070 local terms energy: -145.000671 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -35.319 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: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -483.266945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.266945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.266945 (E_RNA) where: Base-Base interactions energy: -345.115 where: short stacking energy: -133.799 Base-Backbone interact. energy: -0.234 local terms energy: -138.341259 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -24.991 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -33.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -415.313971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.313971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.313971 (E_RNA) where: Base-Base interactions energy: -290.065 where: short stacking energy: -125.845 Base-Backbone interact. energy: -0.141 local terms energy: -125.107889 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -425.993585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.993585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.993585 (E_RNA) where: Base-Base interactions energy: -300.702 where: short stacking energy: -123.941 Base-Backbone interact. energy: 1.673 local terms energy: -126.964638 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -389.665391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.665391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.665391 (E_RNA) where: Base-Base interactions energy: -258.877 where: short stacking energy: -119.302 Base-Backbone interact. energy: -0.365 local terms energy: -131.376239 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -210.775889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.775889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.775889 (E_RNA) where: Base-Base interactions energy: -113.611 where: short stacking energy: -77.565 Base-Backbone interact. energy: 0.850 local terms energy: -98.015035 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -7.416 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: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -166.457014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.457014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.457014 (E_RNA) where: Base-Base interactions energy: -76.494 where: short stacking energy: -45.906 Base-Backbone interact. energy: -0.706 local terms energy: -89.821523 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: 2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -139.348444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.348444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.348444 (E_RNA) where: Base-Base interactions energy: -53.718 where: short stacking energy: -50.358 Base-Backbone interact. energy: -0.713 local terms energy: -84.916873 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -5.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -123.254103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.254103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.254103 (E_RNA) where: Base-Base interactions energy: -40.798 where: short stacking energy: -39.035 Base-Backbone interact. energy: -1.765 local terms energy: -80.690283 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -10.234 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -584.381431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.381431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.381431 (E_RNA) where: Base-Base interactions energy: -432.681 where: short stacking energy: -159.445 Base-Backbone interact. energy: -0.003 local terms energy: -151.697531 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -27.697 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: 8 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -510.055179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.055179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.055179 (E_RNA) where: Base-Base interactions energy: -371.792 where: short stacking energy: -129.164 Base-Backbone interact. energy: 5.958 local terms energy: -144.220816 where: bonds (distance) C4'-P energy: -29.966 bonds (distance) P-C4' energy: -30.085 flat angles C4'-P-C4' energy: -28.491 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -37.299 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: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -491.520741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.520741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.520741 (E_RNA) where: Base-Base interactions energy: -355.912 where: short stacking energy: -121.005 Base-Backbone interact. energy: -1.279 local terms energy: -134.329998 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -23.461 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -450.815467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.815467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.815467 (E_RNA) where: Base-Base interactions energy: -315.325 where: short stacking energy: -134.934 Base-Backbone interact. energy: -0.653 local terms energy: -134.836751 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -33.849 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: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -417.871856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.871856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.871856 (E_RNA) where: Base-Base interactions energy: -282.086 where: short stacking energy: -126.376 Base-Backbone interact. energy: -0.301 local terms energy: -135.484177 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -37.832 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: 1 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -381.391836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.391836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.391836 (E_RNA) where: Base-Base interactions energy: -259.094 where: short stacking energy: -112.894 Base-Backbone interact. energy: 0.566 local terms energy: -122.864169 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -21.120 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: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -163.405997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.405997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.405997 (E_RNA) where: Base-Base interactions energy: -64.180 where: short stacking energy: -59.089 Base-Backbone interact. energy: 1.880 local terms energy: -101.105692 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -191.850571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.850571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.850571 (E_RNA) where: Base-Base interactions energy: -104.255 where: short stacking energy: -55.448 Base-Backbone interact. energy: 0.176 local terms energy: -87.771260 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: 1.456 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -133.785908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.785908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.785908 (E_RNA) where: Base-Base interactions energy: -49.933 where: short stacking energy: -47.656 Base-Backbone interact. energy: 2.166 local terms energy: -92.207582 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -21.161 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: 6.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -141.188924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.188924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.188924 (E_RNA) where: Base-Base interactions energy: -60.442 where: short stacking energy: -48.044 Base-Backbone interact. energy: -0.370 local terms energy: -80.377230 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -0.398 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: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -584.392299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.392299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.392299 (E_RNA) where: Base-Base interactions energy: -431.052 where: short stacking energy: -161.104 Base-Backbone interact. energy: -0.290 local terms energy: -153.463339 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -25.981 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: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -532.147741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.147741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.147741 (E_RNA) where: Base-Base interactions energy: -391.235 where: short stacking energy: -146.673 Base-Backbone interact. energy: 5.484 local terms energy: -146.396485 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -39.196 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: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -496.206722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.206722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.206722 (E_RNA) where: Base-Base interactions energy: -362.534 where: short stacking energy: -131.324 Base-Backbone interact. energy: -0.471 local terms energy: -133.202407 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.540 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -30.790 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: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -422.640086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.640086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.640086 (E_RNA) where: Base-Base interactions energy: -282.907 where: short stacking energy: -123.922 Base-Backbone interact. energy: -1.195 local terms energy: -138.538369 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -406.430469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.430469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.430469 (E_RNA) where: Base-Base interactions energy: -266.321 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.191 local terms energy: -139.918502 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -31.935 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -34.816 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: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -382.417000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.417000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.417000 (E_RNA) where: Base-Base interactions energy: -254.527 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.085 local terms energy: -127.804282 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -29.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -174.421312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.421312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.421312 (E_RNA) where: Base-Base interactions energy: -84.414 where: short stacking energy: -62.761 Base-Backbone interact. energy: -0.248 local terms energy: -89.759024 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -4.329 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: 8, replica: 10 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -179.706353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.706353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.706353 (E_RNA) where: Base-Base interactions energy: -94.738 where: short stacking energy: -56.721 Base-Backbone interact. energy: 2.008 local terms energy: -86.976809 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -2.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -133.783862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.783862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.783862 (E_RNA) where: Base-Base interactions energy: -44.536 where: short stacking energy: -37.461 Base-Backbone interact. energy: -0.056 local terms energy: -89.192061 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -27.973 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -13.120 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -137.703774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.703774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.703774 (E_RNA) where: Base-Base interactions energy: -55.550 where: short stacking energy: -42.441 Base-Backbone interact. energy: -0.219 local terms energy: -82.356930 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -3.044 tors. eta vs tors. theta energy: -5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -584.954556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.954556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.954556 (E_RNA) where: Base-Base interactions energy: -427.986 where: short stacking energy: -161.184 Base-Backbone interact. energy: -0.177 local terms energy: -156.791459 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -32.203 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -45.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -509.910741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.910741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.910741 (E_RNA) where: Base-Base interactions energy: -368.410 where: short stacking energy: -130.231 Base-Backbone interact. energy: 5.068 local terms energy: -146.568100 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -23.014 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: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -474.358814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.358814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.358814 (E_RNA) where: Base-Base interactions energy: -328.135 where: short stacking energy: -129.498 Base-Backbone interact. energy: -0.615 local terms energy: -145.608914 where: bonds (distance) C4'-P energy: -29.150 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -442.365231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.365231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.365231 (E_RNA) where: Base-Base interactions energy: -310.751 where: short stacking energy: -122.971 Base-Backbone interact. energy: -1.109 local terms energy: -130.541596 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -13.142 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: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -393.885884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.885884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.885884 (E_RNA) where: Base-Base interactions energy: -276.265 where: short stacking energy: -112.576 Base-Backbone interact. energy: -0.832 local terms energy: -116.789219 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -28.615 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -366.081406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.081406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.081406 (E_RNA) where: Base-Base interactions energy: -244.472 where: short stacking energy: -107.536 Base-Backbone interact. energy: -0.065 local terms energy: -121.543582 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -29.208 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -22.419 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: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -176.506273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.506273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.506273 (E_RNA) where: Base-Base interactions energy: -80.821 where: short stacking energy: -51.661 Base-Backbone interact. energy: -2.490 local terms energy: -93.194983 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -177.266516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.266516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.266516 (E_RNA) where: Base-Base interactions energy: -87.296 where: short stacking energy: -47.036 Base-Backbone interact. energy: -0.287 local terms energy: -89.683864 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -3.035 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: 10 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -185.711544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.711544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.711544 (E_RNA) where: Base-Base interactions energy: -91.903 where: short stacking energy: -51.747 Base-Backbone interact. energy: -0.454 local terms energy: -93.354524 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -2.376 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: 163 Temperature: 1.350000 Total energy: -133.397811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.397811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.397811 (E_RNA) where: Base-Base interactions energy: -51.853 where: short stacking energy: -33.154 Base-Backbone interact. energy: 0.661 local terms energy: -82.206117 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: 5.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -592.662579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.662579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.662579 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.001 local terms energy: -162.220203 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -30.289 flat angles C4'-P-C4' energy: -32.580 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -49.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -516.885294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.885294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.885294 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -143.678 Base-Backbone interact. energy: 5.533 local terms energy: -137.146921 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -487.689642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.689642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.689642 (E_RNA) where: Base-Base interactions energy: -352.037 where: short stacking energy: -136.322 Base-Backbone interact. energy: -0.832 local terms energy: -134.821499 where: bonds (distance) C4'-P energy: -24.753 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -466.462359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.462359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.462359 (E_RNA) where: Base-Base interactions energy: -329.394 where: short stacking energy: -126.298 Base-Backbone interact. energy: -0.230 local terms energy: -136.838301 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -33.803 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: 164 Temperature: 1.100000 Total energy: -394.932171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.932171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.932171 (E_RNA) where: Base-Base interactions energy: -261.686 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.141 local terms energy: -133.104644 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.543 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -34.961 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -408.045784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.045784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.045784 (E_RNA) where: Base-Base interactions energy: -279.532 where: short stacking energy: -130.727 Base-Backbone interact. energy: -1.984 local terms energy: -126.530483 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -39.638 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: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -201.151536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.151536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.151536 (E_RNA) where: Base-Base interactions energy: -94.019 where: short stacking energy: -56.661 Base-Backbone interact. energy: 0.201 local terms energy: -107.333330 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -9.053 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: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -166.966435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.966435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.966435 (E_RNA) where: Base-Base interactions energy: -77.324 where: short stacking energy: -51.725 Base-Backbone interact. energy: 0.892 local terms energy: -90.534418 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -5.142 tors. eta vs tors. theta energy: -9.121 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: 164 Temperature: 1.300000 Total energy: -134.278102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.278102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.278102 (E_RNA) where: Base-Base interactions energy: -54.244 where: short stacking energy: -33.724 Base-Backbone interact. energy: 0.006 local terms energy: -80.436335 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -24.606 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: 2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -215.336377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.336377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.336377 (E_RNA) where: Base-Base interactions energy: -122.940 where: short stacking energy: -73.728 Base-Backbone interact. energy: 1.095 local terms energy: -93.491610 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: -16.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -586.954136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.954136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.954136 (E_RNA) where: Base-Base interactions energy: -433.185 where: short stacking energy: -162.936 Base-Backbone interact. energy: -0.007 local terms energy: -153.761622 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -47.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -508.304647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.304647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.304647 (E_RNA) where: Base-Base interactions energy: -365.098 where: short stacking energy: -136.988 Base-Backbone interact. energy: 4.720 local terms energy: -147.926473 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -32.662 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -36.077 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: 165 Temperature: 1.000000 Total energy: -478.689383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.689383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.689383 (E_RNA) where: Base-Base interactions energy: -338.409 where: short stacking energy: -127.262 Base-Backbone interact. energy: -0.232 local terms energy: -140.048238 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -32.092 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -479.678145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.678145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.678145 (E_RNA) where: Base-Base interactions energy: -334.946 where: short stacking energy: -148.109 Base-Backbone interact. energy: -1.363 local terms energy: -143.837703 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -31.098 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -431.116856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.116856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.116856 (E_RNA) where: Base-Base interactions energy: -297.566 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.013 local terms energy: -133.537480 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -397.264917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.264917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.264917 (E_RNA) where: Base-Base interactions energy: -261.261 where: short stacking energy: -115.131 Base-Backbone interact. energy: -0.838 local terms energy: -135.165900 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -196.736117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.736117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.736117 (E_RNA) where: Base-Base interactions energy: -95.647 where: short stacking energy: -72.694 Base-Backbone interact. energy: -0.428 local terms energy: -100.660959 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -8.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -152.475211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.475211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.475211 (E_RNA) where: Base-Base interactions energy: -63.869 where: short stacking energy: -42.599 Base-Backbone interact. energy: -0.135 local terms energy: -88.471780 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: 2.115 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: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -171.571044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.571044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.571044 (E_RNA) where: Base-Base interactions energy: -95.055 where: short stacking energy: -46.222 Base-Backbone interact. energy: 0.592 local terms energy: -77.131981 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -13.384 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -7.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -211.586761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.586761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.586761 (E_RNA) where: Base-Base interactions energy: -117.800 where: short stacking energy: -64.583 Base-Backbone interact. energy: 0.028 local terms energy: -93.814079 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -584.476576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.476576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.476576 (E_RNA) where: Base-Base interactions energy: -425.875 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.002 local terms energy: -158.599611 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -31.415 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -23.365 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: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -512.412452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.412452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.412452 (E_RNA) where: Base-Base interactions energy: -379.726 where: short stacking energy: -134.193 Base-Backbone interact. energy: 0.515 local terms energy: -133.200790 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -29.118 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: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -483.097109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.097109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.097109 (E_RNA) where: Base-Base interactions energy: -345.175 where: short stacking energy: -132.144 Base-Backbone interact. energy: -0.894 local terms energy: -137.027797 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -29.156 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -462.921014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.921014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.921014 (E_RNA) where: Base-Base interactions energy: -322.190 where: short stacking energy: -125.338 Base-Backbone interact. energy: -0.880 local terms energy: -139.850818 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -437.095361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.095361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.095361 (E_RNA) where: Base-Base interactions energy: -305.992 where: short stacking energy: -129.464 Base-Backbone interact. energy: -0.056 local terms energy: -131.047453 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -402.415153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.415153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.415153 (E_RNA) where: Base-Base interactions energy: -270.695 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.398 local terms energy: -131.322018 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -195.661182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.661182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.661182 (E_RNA) where: Base-Base interactions energy: -94.589 where: short stacking energy: -51.224 Base-Backbone interact. energy: 1.711 local terms energy: -103.208688 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -152.538496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.538496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.538496 (E_RNA) where: Base-Base interactions energy: -63.305 where: short stacking energy: -53.568 Base-Backbone interact. energy: 4.888 local terms energy: -94.120830 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -156.585381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.585381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.585381 (E_RNA) where: Base-Base interactions energy: -70.589 where: short stacking energy: -38.871 Base-Backbone interact. energy: 1.278 local terms energy: -87.336074 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: 2.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -130.705803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.705803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.705803 (E_RNA) where: Base-Base interactions energy: -56.878 where: short stacking energy: -42.636 Base-Backbone interact. energy: 1.627 local terms energy: -75.455379 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: 0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -586.312395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.312395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.312395 (E_RNA) where: Base-Base interactions energy: -427.493 where: short stacking energy: -161.963 Base-Backbone interact. energy: -0.671 local terms energy: -158.237182 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -521.953042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.953042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.953042 (E_RNA) where: Base-Base interactions energy: -381.172 where: short stacking energy: -135.806 Base-Backbone interact. energy: -0.355 local terms energy: -140.425614 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -35.422 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: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -472.224821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.224821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.224821 (E_RNA) where: Base-Base interactions energy: -340.794 where: short stacking energy: -127.828 Base-Backbone interact. energy: 0.399 local terms energy: -131.829051 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -32.322 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: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -458.208263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.208263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.208263 (E_RNA) where: Base-Base interactions energy: -310.480 where: short stacking energy: -123.736 Base-Backbone interact. energy: -0.400 local terms energy: -147.327981 where: bonds (distance) C4'-P energy: -25.746 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -26.392 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -37.461 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: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -445.634954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.634954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.634954 (E_RNA) where: Base-Base interactions energy: -310.444 where: short stacking energy: -119.713 Base-Backbone interact. energy: -1.275 local terms energy: -133.915057 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -27.385 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -31.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -398.322356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.322356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.322356 (E_RNA) where: Base-Base interactions energy: -273.680 where: short stacking energy: -119.141 Base-Backbone interact. energy: -0.886 local terms energy: -123.757158 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -185.822437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.822437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.822437 (E_RNA) where: Base-Base interactions energy: -90.396 where: short stacking energy: -64.532 Base-Backbone interact. energy: -0.982 local terms energy: -94.444750 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -150.189304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.189304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.189304 (E_RNA) where: Base-Base interactions energy: -66.435 where: short stacking energy: -53.503 Base-Backbone interact. energy: -0.923 local terms energy: -82.832190 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -3.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -162.360953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.360953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.360953 (E_RNA) where: Base-Base interactions energy: -62.540 where: short stacking energy: -40.307 Base-Backbone interact. energy: 0.193 local terms energy: -100.151818 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -134.404869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.404869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.404869 (E_RNA) where: Base-Base interactions energy: -57.788 where: short stacking energy: -41.330 Base-Backbone interact. energy: 0.998 local terms energy: -78.071429 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: 3.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -591.939301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.939301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939301 (E_RNA) where: Base-Base interactions energy: -436.638 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.043 local terms energy: -155.258431 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -21.542 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: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -519.578538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.578538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.578538 (E_RNA) where: Base-Base interactions energy: -391.864 where: short stacking energy: -139.741 Base-Backbone interact. energy: -0.058 local terms energy: -127.656117 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -17.302 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: 3, replica: 3 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -480.491482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.491482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.491482 (E_RNA) where: Base-Base interactions energy: -354.724 where: short stacking energy: -129.678 Base-Backbone interact. energy: -0.855 local terms energy: -124.912268 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.529 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -30.255 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: 1 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -447.394667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.394667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.394667 (E_RNA) where: Base-Base interactions energy: -307.671 where: short stacking energy: -128.186 Base-Backbone interact. energy: -0.205 local terms energy: -139.518904 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -450.846778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.846778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.846778 (E_RNA) where: Base-Base interactions energy: -318.277 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.989 local terms energy: -131.580751 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -31.251 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: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -331.903039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.903039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.903039 (E_RNA) where: Base-Base interactions energy: -214.723 where: short stacking energy: -105.183 Base-Backbone interact. energy: -0.285 local terms energy: -116.895549 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -30.508 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -208.409197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.409197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.409197 (E_RNA) where: Base-Base interactions energy: -110.880 where: short stacking energy: -71.199 Base-Backbone interact. energy: -0.294 local terms energy: -97.235476 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -144.527108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.527108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.527108 (E_RNA) where: Base-Base interactions energy: -66.127 where: short stacking energy: -47.332 Base-Backbone interact. energy: -1.844 local terms energy: -76.556031 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: 5.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -133.181353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.181353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.181353 (E_RNA) where: Base-Base interactions energy: -49.101 where: short stacking energy: -47.037 Base-Backbone interact. energy: -0.715 local terms energy: -83.364584 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -4.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -129.372694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.372694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.372694 (E_RNA) where: Base-Base interactions energy: -42.838 where: short stacking energy: -25.983 Base-Backbone interact. energy: -0.480 local terms energy: -86.371528 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: 0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -593.417092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.417092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.417092 (E_RNA) where: Base-Base interactions energy: -434.673 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.001 local terms energy: -158.743326 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -520.554408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.554408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.554408 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -137.069 Base-Backbone interact. energy: -1.597 local terms energy: -139.281275 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -33.062 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: 3 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -492.544555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.544555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.544555 (E_RNA) where: Base-Base interactions energy: -347.733 where: short stacking energy: -130.213 Base-Backbone interact. energy: -1.196 local terms energy: -143.615533 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -28.146 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -31.900 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: 4, replica: 5 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -448.427643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.427643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.427643 (E_RNA) where: Base-Base interactions energy: -316.463 where: short stacking energy: -131.053 Base-Backbone interact. energy: 0.313 local terms energy: -132.276838 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -34.332 flat angles C4'-P-C4' energy: -29.231 flat angles P-C4'-P energy: -18.242 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: 1 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -444.690637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.690637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.690637 (E_RNA) where: Base-Base interactions energy: -312.542 where: short stacking energy: -122.663 Base-Backbone interact. energy: -1.057 local terms energy: -131.092035 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -20.627 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -327.285388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.285388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.285388 (E_RNA) where: Base-Base interactions energy: -211.528 where: short stacking energy: -100.994 Base-Backbone interact. energy: -0.159 local terms energy: -115.598059 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -25.120 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: 7, replica: 9 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -201.714910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.714910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.714910 (E_RNA) where: Base-Base interactions energy: -99.339 where: short stacking energy: -68.356 Base-Backbone interact. energy: -0.828 local terms energy: -101.547954 where: bonds (distance) C4'-P energy: -25.519 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -12.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -150.946110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.946110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.946110 (E_RNA) where: Base-Base interactions energy: -63.261 where: short stacking energy: -58.205 Base-Backbone interact. energy: -0.814 local terms energy: -86.939204 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -7.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -143.363144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.363144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.363144 (E_RNA) where: Base-Base interactions energy: -43.909 where: short stacking energy: -40.437 Base-Backbone interact. energy: -1.028 local terms energy: -98.857289 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -4.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -162.495883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.495883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.495883 (E_RNA) where: Base-Base interactions energy: -70.205 where: short stacking energy: -42.207 Base-Backbone interact. energy: -0.360 local terms energy: -91.930603 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -6.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -597.657053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.657053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.657053 (E_RNA) where: Base-Base interactions energy: -436.972 where: short stacking energy: -164.506 Base-Backbone interact. energy: -0.130 local terms energy: -161.273297 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -518.745947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.745947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.745947 (E_RNA) where: Base-Base interactions energy: -398.290 where: short stacking energy: -141.764 Base-Backbone interact. energy: -0.436 local terms energy: -120.020080 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: -33.865 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: 5 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -456.199355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.199355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.199355 (E_RNA) where: Base-Base interactions energy: -319.332 where: short stacking energy: -123.747 Base-Backbone interact. energy: -1.206 local terms energy: -135.661658 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -30.104 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: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -469.235673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.235673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.235673 (E_RNA) where: Base-Base interactions energy: -328.189 where: short stacking energy: -130.076 Base-Backbone interact. energy: -0.625 local terms energy: -140.835095 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -438.292871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.292871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.292871 (E_RNA) where: Base-Base interactions energy: -306.795 where: short stacking energy: -131.220 Base-Backbone interact. energy: -0.349 local terms energy: -131.149011 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -313.749656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.749656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.749656 (E_RNA) where: Base-Base interactions energy: -199.399 where: short stacking energy: -105.802 Base-Backbone interact. energy: 2.127 local terms energy: -116.477569 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -26.675 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -164.451957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.451957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.451957 (E_RNA) where: Base-Base interactions energy: -58.909 where: short stacking energy: -53.530 Base-Backbone interact. energy: 3.105 local terms energy: -108.647498 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: 0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -198.305470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.305470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.305470 (E_RNA) where: Base-Base interactions energy: -114.309 where: short stacking energy: -51.999 Base-Backbone interact. energy: -0.464 local terms energy: -83.531677 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -180.197180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.197180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.197180 (E_RNA) where: Base-Base interactions energy: -78.645 where: short stacking energy: -49.407 Base-Backbone interact. energy: 0.149 local terms energy: -102.102906 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -12.935 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: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -180.973443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.973443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.973443 (E_RNA) where: Base-Base interactions energy: -78.665 where: short stacking energy: -49.690 Base-Backbone interact. energy: -0.512 local terms energy: -102.290184 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -3.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -601.452839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.452839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.452839 (E_RNA) where: Base-Base interactions energy: -437.267 where: short stacking energy: -165.685 Base-Backbone interact. energy: -0.033 local terms energy: -164.152842 where: bonds (distance) C4'-P energy: -30.192 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -22.073 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: 8 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -518.719633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.719633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.719633 (E_RNA) where: Base-Base interactions energy: -374.031 where: short stacking energy: -138.011 Base-Backbone interact. energy: -0.338 local terms energy: -144.350460 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -34.443 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: 171 Temperature: 1.000000 Total energy: -443.948882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.948882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.948882 (E_RNA) where: Base-Base interactions energy: -310.368 where: short stacking energy: -126.818 Base-Backbone interact. energy: -0.740 local terms energy: -132.840989 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -30.704 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -32.670 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -465.502142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.502142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.502142 (E_RNA) where: Base-Base interactions energy: -337.298 where: short stacking energy: -134.388 Base-Backbone interact. energy: 0.964 local terms energy: -129.337819 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -430.218802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.218802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.218802 (E_RNA) where: Base-Base interactions energy: -299.715 where: short stacking energy: -123.758 Base-Backbone interact. energy: -0.963 local terms energy: -129.541432 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -331.420655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.420655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.420655 (E_RNA) where: Base-Base interactions energy: -207.650 where: short stacking energy: -94.864 Base-Backbone interact. energy: -0.008 local terms energy: -123.763790 where: bonds (distance) C4'-P energy: -31.247 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -182.731876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.731876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.731876 (E_RNA) where: Base-Base interactions energy: -78.906 where: short stacking energy: -54.573 Base-Backbone interact. energy: -0.581 local terms energy: -103.245529 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -9.815 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: 8, replica: 10 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -217.240844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.240844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.240844 (E_RNA) where: Base-Base interactions energy: -113.335 where: short stacking energy: -51.259 Base-Backbone interact. energy: -0.340 local terms energy: -103.886346 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -252.881282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.881282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.881282 (E_RNA) where: Base-Base interactions energy: -164.360 where: short stacking energy: -65.785 Base-Backbone interact. energy: -1.723 local terms energy: -86.798753 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -9.528 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: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -162.430280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.430280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.430280 (E_RNA) where: Base-Base interactions energy: -86.840 where: short stacking energy: -48.847 Base-Backbone interact. energy: -0.205 local terms energy: -75.384512 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -8.472 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -596.763498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.763498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.763498 (E_RNA) where: Base-Base interactions energy: -440.002 where: short stacking energy: -167.437 Base-Backbone interact. energy: -0.166 local terms energy: -156.595537 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.758 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -51.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -517.861228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.861228 (E_RNA) where: Base-Base interactions energy: -377.704 where: short stacking energy: -137.028 Base-Backbone interact. energy: -0.401 local terms energy: -139.756358 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -31.762 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -34.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -473.469108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.469108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.469108 (E_RNA) where: Base-Base interactions energy: -345.128 where: short stacking energy: -128.823 Base-Backbone interact. energy: -0.649 local terms energy: -128.324343 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -17.962 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: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -449.707147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.707147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.707147 (E_RNA) where: Base-Base interactions energy: -328.074 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.113 local terms energy: -121.520470 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -25.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -354.829158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.829158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.829158 (E_RNA) where: Base-Base interactions energy: -237.838 where: short stacking energy: -110.842 Base-Backbone interact. energy: 0.540 local terms energy: -117.530552 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -24.558 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: 172 Temperature: 1.150000 Total energy: -392.972813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.972813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.972813 (E_RNA) where: Base-Base interactions energy: -269.276 where: short stacking energy: -99.817 Base-Backbone interact. energy: 0.524 local terms energy: -124.220804 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -206.917958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.917958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.917958 (E_RNA) where: Base-Base interactions energy: -108.531 where: short stacking energy: -64.554 Base-Backbone interact. energy: -0.309 local terms energy: -98.078412 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -163.159502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.159502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.159502 (E_RNA) where: Base-Base interactions energy: -83.180 where: short stacking energy: -43.989 Base-Backbone interact. energy: -0.776 local terms energy: -79.203275 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: 2.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -233.134546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.134546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.134546 (E_RNA) where: Base-Base interactions energy: -150.077 where: short stacking energy: -54.514 Base-Backbone interact. energy: -1.169 local terms energy: -81.888389 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: 0.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -136.987646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.987646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.987646 (E_RNA) where: Base-Base interactions energy: -46.114 where: short stacking energy: -38.653 Base-Backbone interact. energy: 0.502 local terms energy: -91.375048 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: 3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -602.627994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.627994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.627994 (E_RNA) where: Base-Base interactions energy: -434.444 where: short stacking energy: -165.267 Base-Backbone interact. energy: -0.003 local terms energy: -168.180482 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -32.323 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -25.948 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: 2, replica: 8 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -521.263190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.263190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.263190 (E_RNA) where: Base-Base interactions energy: -375.986 where: short stacking energy: -134.747 Base-Backbone interact. energy: -1.450 local terms energy: -143.827818 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -34.502 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -35.701 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -482.905014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.905014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.905014 (E_RNA) where: Base-Base interactions energy: -348.269 where: short stacking energy: -131.122 Base-Backbone interact. energy: -0.023 local terms energy: -134.964361 where: bonds (distance) C4'-P energy: -26.873 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -36.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -451.041313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.041313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.041313 (E_RNA) where: Base-Base interactions energy: -315.796 where: short stacking energy: -122.005 Base-Backbone interact. energy: -0.363 local terms energy: -134.882112 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -34.877 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -379.660583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.660583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.660583 (E_RNA) where: Base-Base interactions energy: -245.159 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.288 local terms energy: -134.214420 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -35.649 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: 6, replica: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -396.872842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.872842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.872842 (E_RNA) where: Base-Base interactions energy: -274.197 where: short stacking energy: -115.598 Base-Backbone interact. energy: -0.323 local terms energy: -122.352688 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -25.528 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -19.798 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: 7, replica: 10 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -233.574498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.574498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.574498 (E_RNA) where: Base-Base interactions energy: -124.754 where: short stacking energy: -72.630 Base-Backbone interact. energy: -0.091 local terms energy: -108.729229 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -9.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -222.910554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.910554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.910554 (E_RNA) where: Base-Base interactions energy: -122.466 where: short stacking energy: -55.356 Base-Backbone interact. energy: -0.607 local terms energy: -99.838063 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -23.071 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -153.524178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.524178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.524178 (E_RNA) where: Base-Base interactions energy: -56.934 where: short stacking energy: -56.698 Base-Backbone interact. energy: -0.445 local terms energy: -96.144676 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -11.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -136.839407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.839407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.839407 (E_RNA) where: Base-Base interactions energy: -74.328 where: short stacking energy: -39.779 Base-Backbone interact. energy: -1.023 local terms energy: -61.488774 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -27.509 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -7.623 tors. eta vs tors. theta energy: 7.350 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: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -604.172949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.172949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.172949 (E_RNA) where: Base-Base interactions energy: -439.956 where: short stacking energy: -166.621 Base-Backbone interact. energy: 0.222 local terms energy: -165.119723 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -25.320 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: 0.681 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -511.574265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.574265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.574265 (E_RNA) where: Base-Base interactions energy: -375.090 where: short stacking energy: -138.145 Base-Backbone interact. energy: 0.497 local terms energy: -136.981027 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -30.640 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -34.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -480.837509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.837509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.837509 (E_RNA) where: Base-Base interactions energy: -341.950 where: short stacking energy: -136.223 Base-Backbone interact. energy: -1.149 local terms energy: -137.892270 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -26.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -453.863669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.863669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.863669 (E_RNA) where: Base-Base interactions energy: -329.332 where: short stacking energy: -122.410 Base-Backbone interact. energy: -0.736 local terms energy: -123.795876 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -412.865037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.865037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.865037 (E_RNA) where: Base-Base interactions energy: -292.329 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.529 local terms energy: -120.894140 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -372.819608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.819608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.819608 (E_RNA) where: Base-Base interactions energy: -255.872 where: short stacking energy: -127.358 Base-Backbone interact. energy: -0.723 local terms energy: -116.224560 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -233.346757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.346757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.346757 (E_RNA) where: Base-Base interactions energy: -126.050 where: short stacking energy: -83.034 Base-Backbone interact. energy: -0.127 local terms energy: -107.169591 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -199.944283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.944283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.944283 (E_RNA) where: Base-Base interactions energy: -108.491 where: short stacking energy: -65.569 Base-Backbone interact. energy: -0.369 local terms energy: -91.084353 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -142.274294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.274294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.274294 (E_RNA) where: Base-Base interactions energy: -67.377 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.647 local terms energy: -74.250179 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -8.224 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: 4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -136.448629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.448629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.448629 (E_RNA) where: Base-Base interactions energy: -58.809 where: short stacking energy: -35.038 Base-Backbone interact. energy: -0.089 local terms energy: -77.549984 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -14.163 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: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -607.568205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.568205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.568205 (E_RNA) where: Base-Base interactions energy: -445.704 where: short stacking energy: -172.687 Base-Backbone interact. energy: -0.002 local terms energy: -161.862658 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -24.883 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -509.268820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.268820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.268820 (E_RNA) where: Base-Base interactions energy: -371.265 where: short stacking energy: -129.630 Base-Backbone interact. energy: -0.403 local terms energy: -137.600243 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -30.835 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -478.787970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.787970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.787970 (E_RNA) where: Base-Base interactions energy: -343.797 where: short stacking energy: -119.768 Base-Backbone interact. energy: 0.631 local terms energy: -135.622114 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -443.068011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.068011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.068011 (E_RNA) where: Base-Base interactions energy: -311.412 where: short stacking energy: -113.969 Base-Backbone interact. energy: -0.205 local terms energy: -131.451087 where: bonds (distance) C4'-P energy: -23.652 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -429.681448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.681448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.681448 (E_RNA) where: Base-Base interactions energy: -300.986 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.529 local terms energy: -128.167329 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -29.492 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -357.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.317199 (E_RNA) where: Base-Base interactions energy: -230.059 where: short stacking energy: -107.916 Base-Backbone interact. energy: -0.017 local terms energy: -127.240817 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -29.100 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -33.788 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: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -246.367204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.367204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.367204 (E_RNA) where: Base-Base interactions energy: -130.925 where: short stacking energy: -79.928 Base-Backbone interact. energy: -1.618 local terms energy: -113.823982 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -15.703 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: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -158.343346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.343346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.343346 (E_RNA) where: Base-Base interactions energy: -59.383 where: short stacking energy: -59.383 Base-Backbone interact. energy: 1.944 local terms energy: -100.904714 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -8.892 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: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -172.212926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.212926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.212926 (E_RNA) where: Base-Base interactions energy: -84.984 where: short stacking energy: -46.603 Base-Backbone interact. energy: -0.198 local terms energy: -87.030765 where: bonds (distance) C4'-P energy: -21.702 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -17.895 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -158.707601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.707601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.707601 (E_RNA) where: Base-Base interactions energy: -81.782 where: short stacking energy: -57.233 Base-Backbone interact. energy: 3.544 local terms energy: -81.242993 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -29.579 flat angles C4'-P-C4' energy: -16.676 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -8.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -610.679351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.679351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.679351 (E_RNA) where: Base-Base interactions energy: -439.209 where: short stacking energy: -164.711 Base-Backbone interact. energy: -0.212 local terms energy: -171.258852 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -52.376 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: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -515.988626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.988626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.988626 (E_RNA) where: Base-Base interactions energy: -369.444 where: short stacking energy: -138.884 Base-Backbone interact. energy: -0.039 local terms energy: -146.506045 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -29.265 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -486.267887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.267887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.267887 (E_RNA) where: Base-Base interactions energy: -349.718 where: short stacking energy: -138.361 Base-Backbone interact. energy: -0.614 local terms energy: -135.936152 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -15.815 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: 4, replica: 5 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -449.235388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.235388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.235388 (E_RNA) where: Base-Base interactions energy: -322.938 where: short stacking energy: -135.958 Base-Backbone interact. energy: -0.579 local terms energy: -125.718388 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -430.602069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.602069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.602069 (E_RNA) where: Base-Base interactions energy: -292.197 where: short stacking energy: -119.510 Base-Backbone interact. energy: -0.064 local terms energy: -138.341288 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -30.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -356.543379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.543379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.543379 (E_RNA) where: Base-Base interactions energy: -221.674 where: short stacking energy: -101.308 Base-Backbone interact. energy: 0.289 local terms energy: -135.157841 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -32.595 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: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -227.543512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.543512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.543512 (E_RNA) where: Base-Base interactions energy: -129.503 where: short stacking energy: -67.283 Base-Backbone interact. energy: 2.139 local terms energy: -100.178837 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -10.443 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: 2 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -172.517712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.517712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.517712 (E_RNA) where: Base-Base interactions energy: -85.253 where: short stacking energy: -65.505 Base-Backbone interact. energy: 0.179 local terms energy: -87.443295 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -4.229 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: 7 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -130.005472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.005472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.005472 (E_RNA) where: Base-Base interactions energy: -44.488 where: short stacking energy: -44.045 Base-Backbone interact. energy: 0.010 local terms energy: -85.527547 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -11.456 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -135.726002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.726002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.726002 (E_RNA) where: Base-Base interactions energy: -50.638 where: short stacking energy: -36.751 Base-Backbone interact. energy: -0.241 local terms energy: -84.847024 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: 2.257 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: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -602.714380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.714380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.714380 (E_RNA) where: Base-Base interactions energy: -445.908 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.001 local terms energy: -156.805972 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -503.850300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.850300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.850300 (E_RNA) where: Base-Base interactions energy: -380.459 where: short stacking energy: -131.239 Base-Backbone interact. energy: -1.022 local terms energy: -122.369141 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -489.477500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.477500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.477500 (E_RNA) where: Base-Base interactions energy: -353.508 where: short stacking energy: -130.257 Base-Backbone interact. energy: -0.935 local terms energy: -135.033771 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -34.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -435.701765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.701765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.701765 (E_RNA) where: Base-Base interactions energy: -303.180 where: short stacking energy: -113.210 Base-Backbone interact. energy: -0.772 local terms energy: -131.749464 where: bonds (distance) C4'-P energy: -31.406 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -434.890677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.890677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.890677 (E_RNA) where: Base-Base interactions energy: -299.084 where: short stacking energy: -124.381 Base-Backbone interact. energy: -1.370 local terms energy: -134.436404 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.922 flat angles P-C4'-P energy: -23.430 tors. eta vs tors. theta energy: -30.858 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: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -336.303540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.303540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.303540 (E_RNA) where: Base-Base interactions energy: -215.836 where: short stacking energy: -94.422 Base-Backbone interact. energy: 0.976 local terms energy: -121.443266 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -24.857 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: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -243.193434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.193434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.193434 (E_RNA) where: Base-Base interactions energy: -148.281 where: short stacking energy: -70.589 Base-Backbone interact. energy: -0.415 local terms energy: -94.497148 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -16.411 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: 2 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -177.548169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.548169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.548169 (E_RNA) where: Base-Base interactions energy: -93.392 where: short stacking energy: -58.306 Base-Backbone interact. energy: -1.550 local terms energy: -82.605974 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: 4.112 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: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -128.186355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.186355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.186355 (E_RNA) where: Base-Base interactions energy: -68.511 where: short stacking energy: -45.529 Base-Backbone interact. energy: 3.082 local terms energy: -62.757223 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: 1.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -146.374069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.374069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.374069 (E_RNA) where: Base-Base interactions energy: -71.836 where: short stacking energy: -52.201 Base-Backbone interact. energy: 0.530 local terms energy: -75.067815 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -12.107 tors. eta vs tors. theta energy: 5.044 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: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -610.756545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.756545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.756545 (E_RNA) where: Base-Base interactions energy: -436.631 where: short stacking energy: -164.734 Base-Backbone interact. energy: -0.000 local terms energy: -174.125368 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -30.874 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -53.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -511.655191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.655191 (E_RNA) where: Base-Base interactions energy: -373.162 where: short stacking energy: -130.292 Base-Backbone interact. energy: 0.142 local terms energy: -138.635486 where: bonds (distance) C4'-P energy: -30.054 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.192 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -31.694 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: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -490.008048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.008048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.008048 (E_RNA) where: Base-Base interactions energy: -352.808 where: short stacking energy: -137.558 Base-Backbone interact. energy: 0.251 local terms energy: -137.450766 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -35.424 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: 4, replica: 5 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -437.709176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.709176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.709176 (E_RNA) where: Base-Base interactions energy: -301.013 where: short stacking energy: -111.726 Base-Backbone interact. energy: -2.140 local terms energy: -134.555873 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -23.132 tors. eta vs tors. theta energy: -28.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -441.969782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.969782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.969782 (E_RNA) where: Base-Base interactions energy: -320.299 where: short stacking energy: -130.651 Base-Backbone interact. energy: 0.915 local terms energy: -122.585769 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -34.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -352.011543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.011543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.011543 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -111.558 Base-Backbone interact. energy: -0.644 local terms energy: -129.907348 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -30.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -262.054141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.054141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.054141 (E_RNA) where: Base-Base interactions energy: -160.912 where: short stacking energy: -80.733 Base-Backbone interact. energy: 2.369 local terms energy: -103.511190 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -12.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -147.809117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.809117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.809117 (E_RNA) where: Base-Base interactions energy: -63.301 where: short stacking energy: -40.544 Base-Backbone interact. energy: -0.352 local terms energy: -84.156633 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 3.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -156.739640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.739640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.739640 (E_RNA) where: Base-Base interactions energy: -65.145 where: short stacking energy: -46.107 Base-Backbone interact. energy: 0.144 local terms energy: -91.738160 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -1.276 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: 7 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -140.140741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.140741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.140741 (E_RNA) where: Base-Base interactions energy: -51.060 where: short stacking energy: -48.290 Base-Backbone interact. energy: -0.440 local terms energy: -88.741048 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -7.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -610.990342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.990342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.990342 (E_RNA) where: Base-Base interactions energy: -446.824 where: short stacking energy: -172.461 Base-Backbone interact. energy: -0.001 local terms energy: -164.164849 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -34.474 flat angles P-C4'-P energy: -25.215 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -500.148627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.148627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.148627 (E_RNA) where: Base-Base interactions energy: -354.967 where: short stacking energy: -132.929 Base-Backbone interact. energy: -0.525 local terms energy: -144.656053 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -34.811 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: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -502.396600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.396600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.396600 (E_RNA) where: Base-Base interactions energy: -366.452 where: short stacking energy: -130.251 Base-Backbone interact. energy: 5.469 local terms energy: -141.414022 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -22.775 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: 4, replica: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -435.561526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.561526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.561526 (E_RNA) where: Base-Base interactions energy: -305.200 where: short stacking energy: -122.593 Base-Backbone interact. energy: -0.567 local terms energy: -129.794985 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -33.160 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: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -430.249355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.249355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.249355 (E_RNA) where: Base-Base interactions energy: -301.787 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.253 local terms energy: -128.209514 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -24.785 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: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -364.571170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.571170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.571170 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -120.181 Base-Backbone interact. energy: 1.282 local terms energy: -115.661122 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -26.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -262.345460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.345460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.345460 (E_RNA) where: Base-Base interactions energy: -163.029 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.200 local terms energy: -99.117212 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -20.080 flat angles C4'-P-C4' energy: -25.248 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -14.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -153.044863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.044863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.044863 (E_RNA) where: Base-Base interactions energy: -60.247 where: short stacking energy: -50.944 Base-Backbone interact. energy: 0.950 local terms energy: -93.747271 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -7.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -143.548638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.548638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.548638 (E_RNA) where: Base-Base interactions energy: -49.176 where: short stacking energy: -35.001 Base-Backbone interact. energy: -0.199 local terms energy: -94.174147 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -131.598495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.598495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.598495 (E_RNA) where: Base-Base interactions energy: -46.382 where: short stacking energy: -46.382 Base-Backbone interact. energy: 1.646 local terms energy: -86.862790 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -606.733606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.733606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.733606 (E_RNA) where: Base-Base interactions energy: -433.928 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.001 local terms energy: -172.804840 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -499.956298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.956298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.956298 (E_RNA) where: Base-Base interactions energy: -345.875 where: short stacking energy: -127.593 Base-Backbone interact. energy: -2.844 local terms energy: -151.237403 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -39.345 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: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -490.352244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.352244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.352244 (E_RNA) where: Base-Base interactions energy: -365.049 where: short stacking energy: -130.151 Base-Backbone interact. energy: -0.452 local terms energy: -124.850712 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -31.580 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: 1 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -446.833931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.833931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.833931 (E_RNA) where: Base-Base interactions energy: -307.024 where: short stacking energy: -130.746 Base-Backbone interact. energy: 0.558 local terms energy: -140.368460 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -28.022 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -379.203661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.203661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.203661 (E_RNA) where: Base-Base interactions energy: -241.878 where: short stacking energy: -124.595 Base-Backbone interact. energy: -0.054 local terms energy: -137.272166 where: bonds (distance) C4'-P energy: -21.826 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -33.454 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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -412.907980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.907980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.907980 (E_RNA) where: Base-Base interactions energy: -296.024 where: short stacking energy: -127.912 Base-Backbone interact. energy: -0.925 local terms energy: -115.959124 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -31.247 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: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -260.992838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.992838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.992838 (E_RNA) where: Base-Base interactions energy: -158.491 where: short stacking energy: -70.185 Base-Backbone interact. energy: -0.072 local terms energy: -102.430538 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -151.036865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.036865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.036865 (E_RNA) where: Base-Base interactions energy: -48.646 where: short stacking energy: -45.479 Base-Backbone interact. energy: 2.559 local terms energy: -104.949798 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -137.051005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.051005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.051005 (E_RNA) where: Base-Base interactions energy: -52.056 where: short stacking energy: -46.195 Base-Backbone interact. energy: -0.192 local terms energy: -84.803655 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -140.216639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.216639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.216639 (E_RNA) where: Base-Base interactions energy: -49.025 where: short stacking energy: -46.834 Base-Backbone interact. energy: -0.149 local terms energy: -91.042321 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -29.389 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -604.649047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.649047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.649047 (E_RNA) where: Base-Base interactions energy: -434.624 where: short stacking energy: -164.806 Base-Backbone interact. energy: -0.000 local terms energy: -170.025001 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -31.101 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -26.195 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: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -499.360312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.360312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.360312 (E_RNA) where: Base-Base interactions energy: -352.917 where: short stacking energy: -134.270 Base-Backbone interact. energy: -0.700 local terms energy: -145.743061 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -41.126 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: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -495.858145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.858145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.858145 (E_RNA) where: Base-Base interactions energy: -364.495 where: short stacking energy: -131.653 Base-Backbone interact. energy: 5.472 local terms energy: -136.834317 where: bonds (distance) C4'-P energy: -28.842 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -447.334690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.334690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.334690 (E_RNA) where: Base-Base interactions energy: -313.161 where: short stacking energy: -131.447 Base-Backbone interact. energy: 0.593 local terms energy: -134.766408 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -34.902 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -399.148802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.148802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.148802 (E_RNA) where: Base-Base interactions energy: -262.147 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.659 local terms energy: -136.343159 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -36.615 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: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -364.130014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.130014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.130014 (E_RNA) where: Base-Base interactions energy: -239.657 where: short stacking energy: -100.129 Base-Backbone interact. energy: 0.090 local terms energy: -124.563811 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -24.062 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: 7, replica: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -253.951128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.951128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.951128 (E_RNA) where: Base-Base interactions energy: -153.027 where: short stacking energy: -70.436 Base-Backbone interact. energy: -0.371 local terms energy: -100.553112 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -9.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -139.938264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.938264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.938264 (E_RNA) where: Base-Base interactions energy: -38.691 where: short stacking energy: -38.301 Base-Backbone interact. energy: -0.606 local terms energy: -100.641821 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -154.645302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.645302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.645302 (E_RNA) where: Base-Base interactions energy: -66.215 where: short stacking energy: -41.331 Base-Backbone interact. energy: -2.553 local terms energy: -85.877337 where: bonds (distance) C4'-P energy: -31.220 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -125.200487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.200487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.200487 (E_RNA) where: Base-Base interactions energy: -46.443 where: short stacking energy: -40.172 Base-Backbone interact. energy: 0.622 local terms energy: -79.379724 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -12.326 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -603.867410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.867410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.867410 (E_RNA) where: Base-Base interactions energy: -439.099 where: short stacking energy: -165.424 Base-Backbone interact. energy: -0.002 local terms energy: -164.766907 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -34.896 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -51.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -494.053604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.053604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.053604 (E_RNA) where: Base-Base interactions energy: -351.091 where: short stacking energy: -124.720 Base-Backbone interact. energy: -0.902 local terms energy: -142.060631 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -31.990 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -34.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -484.671128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.671128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.671128 (E_RNA) where: Base-Base interactions energy: -356.427 where: short stacking energy: -133.737 Base-Backbone interact. energy: 4.657 local terms energy: -132.900815 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -33.642 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -469.318537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.318537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.318537 (E_RNA) where: Base-Base interactions energy: -329.430 where: short stacking energy: -130.481 Base-Backbone interact. energy: 1.738 local terms energy: -141.626960 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -33.924 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: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -425.380991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.380991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.380991 (E_RNA) where: Base-Base interactions energy: -286.176 where: short stacking energy: -127.127 Base-Backbone interact. energy: -1.483 local terms energy: -137.721413 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -37.102 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -384.454156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.454156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.454156 (E_RNA) where: Base-Base interactions energy: -264.057 where: short stacking energy: -114.563 Base-Backbone interact. energy: -0.603 local terms energy: -119.794563 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -241.685728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.685728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.685728 (E_RNA) where: Base-Base interactions energy: -149.838 where: short stacking energy: -69.624 Base-Backbone interact. energy: -0.847 local terms energy: -91.000975 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -27.979 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -15.565 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: 8, replica: 9 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -155.712779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.712779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.712779 (E_RNA) where: Base-Base interactions energy: -63.122 where: short stacking energy: -58.624 Base-Backbone interact. energy: -0.369 local terms energy: -92.221984 where: bonds (distance) C4'-P energy: -14.178 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -9.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -139.213525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.213525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.213525 (E_RNA) where: Base-Base interactions energy: -50.609 where: short stacking energy: -33.246 Base-Backbone interact. energy: -0.227 local terms energy: -88.377487 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: 0.928 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: 10, replica: 7 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -136.205110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.205110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.205110 (E_RNA) where: Base-Base interactions energy: -46.960 where: short stacking energy: -43.618 Base-Backbone interact. energy: -1.128 local terms energy: -90.825411 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.708 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -607.880152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.880152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.880152 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -169.516 Base-Backbone interact. energy: -0.158 local terms energy: -175.706953 where: bonds (distance) C4'-P energy: -31.874 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -506.959431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.959431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.959431 (E_RNA) where: Base-Base interactions energy: -373.211 where: short stacking energy: -134.988 Base-Backbone interact. energy: -0.695 local terms energy: -133.053360 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -511.001881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.001881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.001881 (E_RNA) where: Base-Base interactions energy: -359.994 where: short stacking energy: -128.568 Base-Backbone interact. energy: -0.534 local terms energy: -150.473475 where: bonds (distance) C4'-P energy: -33.301 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -33.375 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -37.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -461.484131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.484131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.484131 (E_RNA) where: Base-Base interactions energy: -327.812 where: short stacking energy: -124.235 Base-Backbone interact. energy: -1.343 local terms energy: -132.329207 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -402.372625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.372625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.372625 (E_RNA) where: Base-Base interactions energy: -275.667 where: short stacking energy: -125.257 Base-Backbone interact. energy: 0.160 local terms energy: -126.865139 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -35.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -368.131546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.131546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.131546 (E_RNA) where: Base-Base interactions energy: -247.258 where: short stacking energy: -107.909 Base-Backbone interact. energy: -0.977 local terms energy: -119.896581 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -20.129 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -26.714 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: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -235.285614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.285614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.285614 (E_RNA) where: Base-Base interactions energy: -138.642 where: short stacking energy: -77.038 Base-Backbone interact. energy: -0.568 local terms energy: -96.075276 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -8.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -162.900298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.900298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.900298 (E_RNA) where: Base-Base interactions energy: -69.013 where: short stacking energy: -61.684 Base-Backbone interact. energy: -0.943 local terms energy: -93.775940 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -8.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -137.709428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.709428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.709428 (E_RNA) where: Base-Base interactions energy: -41.124 where: short stacking energy: -35.597 Base-Backbone interact. energy: -0.211 local terms energy: -96.373940 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: 1.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -127.576612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.576612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.576612 (E_RNA) where: Base-Base interactions energy: -49.654 where: short stacking energy: -25.968 Base-Backbone interact. energy: 0.503 local terms energy: -78.426126 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: 5.352 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: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -602.064228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.064228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.064228 (E_RNA) where: Base-Base interactions energy: -440.960 where: short stacking energy: -174.642 Base-Backbone interact. energy: -0.014 local terms energy: -161.090784 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -23.309 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -512.491393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.491393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.491393 (E_RNA) where: Base-Base interactions energy: -381.273 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.577 local terms energy: -130.641804 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -498.036084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.036084 (E_RNA) where: Base-Base interactions energy: -345.152 where: short stacking energy: -125.949 Base-Backbone interact. energy: -1.197 local terms energy: -151.687560 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -470.445126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.445126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.445126 (E_RNA) where: Base-Base interactions energy: -332.547 where: short stacking energy: -134.582 Base-Backbone interact. energy: -1.119 local terms energy: -136.779146 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -418.373650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.373650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.373650 (E_RNA) where: Base-Base interactions energy: -284.703 where: short stacking energy: -126.432 Base-Backbone interact. energy: -0.277 local terms energy: -133.393328 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -38.790 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -394.147518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.147518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147518 (E_RNA) where: Base-Base interactions energy: -266.260 where: short stacking energy: -120.122 Base-Backbone interact. energy: -0.298 local terms energy: -127.589985 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -29.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -231.656020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.656020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.656020 (E_RNA) where: Base-Base interactions energy: -140.659 where: short stacking energy: -68.819 Base-Backbone interact. energy: 0.341 local terms energy: -91.338245 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -9.777 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: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -171.460662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.460662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.460662 (E_RNA) where: Base-Base interactions energy: -62.840 where: short stacking energy: -55.617 Base-Backbone interact. energy: -0.666 local terms energy: -107.954753 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -142.734601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.734601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.734601 (E_RNA) where: Base-Base interactions energy: -46.981 where: short stacking energy: -42.845 Base-Backbone interact. energy: -1.406 local terms energy: -96.338939 where: bonds (distance) C4'-P energy: -26.953 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -135.909781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.909781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.909781 (E_RNA) where: Base-Base interactions energy: -38.022 where: short stacking energy: -35.504 Base-Backbone interact. energy: 0.030 local terms energy: -97.918130 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -611.162591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.162591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.162591 (E_RNA) where: Base-Base interactions energy: -443.649 where: short stacking energy: -165.769 Base-Backbone interact. energy: -0.123 local terms energy: -167.390563 where: bonds (distance) C4'-P energy: -30.429 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -23.007 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: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -512.814619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.814619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.814619 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.684 local terms energy: -134.780723 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -16.230 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -504.384336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.384336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.384336 (E_RNA) where: Base-Base interactions energy: -363.501 where: short stacking energy: -134.441 Base-Backbone interact. energy: -0.703 local terms energy: -140.180604 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -29.259 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -27.073 tors. eta vs tors. theta energy: -34.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -415.273112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.273112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.273112 (E_RNA) where: Base-Base interactions energy: -277.049 where: short stacking energy: -126.827 Base-Backbone interact. energy: 0.018 local terms energy: -138.242539 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -42.465 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: 5, replica: 1 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -458.328637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.328637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.328637 (E_RNA) where: Base-Base interactions energy: -328.893 where: short stacking energy: -141.213 Base-Backbone interact. energy: 3.417 local terms energy: -132.852769 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -387.002856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.002856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.002856 (E_RNA) where: Base-Base interactions energy: -260.775 where: short stacking energy: -107.065 Base-Backbone interact. energy: -0.282 local terms energy: -125.945848 where: bonds (distance) C4'-P energy: -30.933 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -32.282 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: 10 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -241.035450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.035450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.035450 (E_RNA) where: Base-Base interactions energy: -129.951 where: short stacking energy: -75.827 Base-Backbone interact. energy: 3.176 local terms energy: -114.260102 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -30.649 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -10.309 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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -165.840664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.840664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.840664 (E_RNA) where: Base-Base interactions energy: -68.450 where: short stacking energy: -58.697 Base-Backbone interact. energy: -0.036 local terms energy: -97.354438 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -29.478 flat angles C4'-P-C4' energy: -22.708 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -16.676 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: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -140.961235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.961235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.961235 (E_RNA) where: Base-Base interactions energy: -58.236 where: short stacking energy: -47.478 Base-Backbone interact. energy: -1.500 local terms energy: -81.224826 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -138.259154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.259154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.259154 (E_RNA) where: Base-Base interactions energy: -51.797 where: short stacking energy: -43.887 Base-Backbone interact. energy: -0.266 local terms energy: -86.196740 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -608.385496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.385496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.385496 (E_RNA) where: Base-Base interactions energy: -442.368 where: short stacking energy: -167.962 Base-Backbone interact. energy: -0.001 local terms energy: -166.016348 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -36.088 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -50.446 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -503.561466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.561466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.561466 (E_RNA) where: Base-Base interactions energy: -368.733 where: short stacking energy: -133.039 Base-Backbone interact. energy: -0.775 local terms energy: -134.053554 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -36.440 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: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -489.087554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.087554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.087554 (E_RNA) where: Base-Base interactions energy: -348.595 where: short stacking energy: -124.667 Base-Backbone interact. energy: -0.690 local terms energy: -139.802519 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -32.743 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -405.323085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.323085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.323085 (E_RNA) where: Base-Base interactions energy: -276.344 where: short stacking energy: -125.472 Base-Backbone interact. energy: -0.442 local terms energy: -128.536299 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -31.806 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: 5, replica: 1 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -437.630251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.630251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.630251 (E_RNA) where: Base-Base interactions energy: -310.359 where: short stacking energy: -120.877 Base-Backbone interact. energy: 2.148 local terms energy: -129.419353 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -28.559 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -31.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -402.995714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.995714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.995714 (E_RNA) where: Base-Base interactions energy: -273.889 where: short stacking energy: -95.202 Base-Backbone interact. energy: 0.536 local terms energy: -129.643450 where: bonds (distance) C4'-P energy: -29.787 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -213.363460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.363460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.363460 (E_RNA) where: Base-Base interactions energy: -137.716 where: short stacking energy: -72.793 Base-Backbone interact. energy: -0.170 local terms energy: -75.477461 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -2.688 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: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -162.159672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.159672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.159672 (E_RNA) where: Base-Base interactions energy: -78.565 where: short stacking energy: -59.494 Base-Backbone interact. energy: -0.138 local terms energy: -83.457526 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -26.832 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -3.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -154.746103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.746103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.746103 (E_RNA) where: Base-Base interactions energy: -73.298 where: short stacking energy: -57.815 Base-Backbone interact. energy: -0.409 local terms energy: -81.039053 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -130.356648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.356648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.356648 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -31.364 Base-Backbone interact. energy: 0.530 local terms energy: -93.168340 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: 1.677 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -610.924982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.924982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.924982 (E_RNA) where: Base-Base interactions energy: -433.735 where: short stacking energy: -168.291 Base-Backbone interact. energy: -0.004 local terms energy: -177.186274 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -35.389 flat angles P-C4'-P energy: -24.587 tors. eta vs tors. theta energy: -53.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -510.191252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.191252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.191252 (E_RNA) where: Base-Base interactions energy: -376.416 where: short stacking energy: -137.662 Base-Backbone interact. energy: 2.307 local terms energy: -136.082566 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -30.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -483.212244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.212244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.212244 (E_RNA) where: Base-Base interactions energy: -343.341 where: short stacking energy: -131.929 Base-Backbone interact. energy: -0.253 local terms energy: -139.619121 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -32.642 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: 1 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -453.491040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.491040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.491040 (E_RNA) where: Base-Base interactions energy: -316.080 where: short stacking energy: -133.029 Base-Backbone interact. energy: -0.678 local terms energy: -136.733074 where: bonds (distance) C4'-P energy: -22.225 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -410.693040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.693040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.693040 (E_RNA) where: Base-Base interactions energy: -272.010 where: short stacking energy: -127.093 Base-Backbone interact. energy: 0.023 local terms energy: -139.033422 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -411.235117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.235117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.235117 (E_RNA) where: Base-Base interactions energy: -283.077 where: short stacking energy: -118.644 Base-Backbone interact. energy: 1.516 local terms energy: -129.673869 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -27.592 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: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -178.323631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.323631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.323631 (E_RNA) where: Base-Base interactions energy: -77.137 where: short stacking energy: -52.212 Base-Backbone interact. energy: 0.944 local terms energy: -102.130366 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -7.458 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: 187 Temperature: 1.250000 Total energy: -180.665985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.665985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.665985 (E_RNA) where: Base-Base interactions energy: -94.782 where: short stacking energy: -61.654 Base-Backbone interact. energy: -1.765 local terms energy: -84.119175 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -132.065570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.065570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.065570 (E_RNA) where: Base-Base interactions energy: -51.543 where: short stacking energy: -48.221 Base-Backbone interact. energy: 1.575 local terms energy: -82.097179 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: 3.067 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: 10, replica: 7 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -130.394854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.394854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.394854 (E_RNA) where: Base-Base interactions energy: -53.004 where: short stacking energy: -33.762 Base-Backbone interact. energy: -2.877 local terms energy: -74.513750 where: bonds (distance) C4'-P energy: -14.009 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -0.522 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: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -604.258464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.258464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.258464 (E_RNA) where: Base-Base interactions energy: -440.076 where: short stacking energy: -165.889 Base-Backbone interact. energy: -0.001 local terms energy: -164.182246 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -47.927 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: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -514.661781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.661781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.661781 (E_RNA) where: Base-Base interactions energy: -377.015 where: short stacking energy: -138.093 Base-Backbone interact. energy: -0.335 local terms energy: -137.312420 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -483.795313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.795313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.795313 (E_RNA) where: Base-Base interactions energy: -346.378 where: short stacking energy: -138.531 Base-Backbone interact. energy: -1.147 local terms energy: -136.269876 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -30.375 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -457.705846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.705846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.705846 (E_RNA) where: Base-Base interactions energy: -321.360 where: short stacking energy: -137.470 Base-Backbone interact. energy: -0.833 local terms energy: -135.512193 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -33.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -432.053398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.053398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.053398 (E_RNA) where: Base-Base interactions energy: -301.764 where: short stacking energy: -119.560 Base-Backbone interact. energy: -2.445 local terms energy: -127.845149 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -406.265851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.265851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.265851 (E_RNA) where: Base-Base interactions energy: -269.282 where: short stacking energy: -115.270 Base-Backbone interact. energy: -0.154 local terms energy: -136.828976 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -36.246 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: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -156.050478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.050478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.050478 (E_RNA) where: Base-Base interactions energy: -54.270 where: short stacking energy: -53.051 Base-Backbone interact. energy: -0.632 local terms energy: -101.148343 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -7.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -156.024131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.024131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.024131 (E_RNA) where: Base-Base interactions energy: -67.991 where: short stacking energy: -34.782 Base-Backbone interact. energy: 0.368 local terms energy: -88.400795 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -27.660 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -10.411 tors. eta vs tors. theta energy: -1.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -142.115233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.115233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.115233 (E_RNA) where: Base-Base interactions energy: -54.244 where: short stacking energy: -54.244 Base-Backbone interact. energy: 0.358 local terms energy: -88.988265 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -134.806892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.806892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.806892 (E_RNA) where: Base-Base interactions energy: -51.018 where: short stacking energy: -42.949 Base-Backbone interact. energy: -0.698 local terms energy: -83.090354 where: bonds (distance) C4'-P energy: -29.923 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -12.140 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -615.570967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.570967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.570967 (E_RNA) where: Base-Base interactions energy: -446.383 where: short stacking energy: -169.508 Base-Backbone interact. energy: -0.002 local terms energy: -169.185943 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -22.672 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: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -505.561817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.561817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.561817 (E_RNA) where: Base-Base interactions energy: -384.271 where: short stacking energy: -140.891 Base-Backbone interact. energy: -0.476 local terms energy: -120.814616 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -24.677 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -33.517 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -483.625619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.625619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.625619 (E_RNA) where: Base-Base interactions energy: -334.584 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.228 local terms energy: -148.813493 where: bonds (distance) C4'-P energy: -27.422 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -38.589 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -438.784891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.784891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.784891 (E_RNA) where: Base-Base interactions energy: -302.325 where: short stacking energy: -111.420 Base-Backbone interact. energy: -0.712 local terms energy: -135.747622 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -29.804 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: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -423.722907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.722907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.722907 (E_RNA) where: Base-Base interactions energy: -285.897 where: short stacking energy: -107.064 Base-Backbone interact. energy: -0.537 local terms energy: -137.288838 where: bonds (distance) C4'-P energy: -28.935 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -20.450 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: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -388.911580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.911580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911580 (E_RNA) where: Base-Base interactions energy: -258.445 where: short stacking energy: -107.996 Base-Backbone interact. energy: 0.203 local terms energy: -130.669798 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -29.374 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -30.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -174.212460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.212460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.212460 (E_RNA) where: Base-Base interactions energy: -76.604 where: short stacking energy: -44.813 Base-Backbone interact. energy: -0.417 local terms energy: -97.191279 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -22.616 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -149.621877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.621877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.621877 (E_RNA) where: Base-Base interactions energy: -59.961 where: short stacking energy: -54.652 Base-Backbone interact. energy: 0.091 local terms energy: -89.752180 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -6.521 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: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -167.263193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.263193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.263193 (E_RNA) where: Base-Base interactions energy: -70.476 where: short stacking energy: -28.642 Base-Backbone interact. energy: -0.504 local terms energy: -96.282672 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -140.097503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.097503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.097503 (E_RNA) where: Base-Base interactions energy: -45.982 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.425 local terms energy: -94.220244 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -4.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -601.322317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.322317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.322317 (E_RNA) where: Base-Base interactions energy: -437.665 where: short stacking energy: -167.714 Base-Backbone interact. energy: -0.575 local terms energy: -163.082502 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -52.122 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: 2, replica: 8 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -513.648869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.648869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.648869 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -135.814 Base-Backbone interact. energy: -1.709 local terms energy: -143.594102 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -29.121 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -483.029640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.029640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.029640 (E_RNA) where: Base-Base interactions energy: -348.146 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.569 local terms energy: -134.315248 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -22.180 tors. eta vs tors. theta energy: -34.071 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: 1 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -441.333913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.333913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.333913 (E_RNA) where: Base-Base interactions energy: -306.427 where: short stacking energy: -121.752 Base-Backbone interact. energy: 0.270 local terms energy: -135.177550 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -33.317 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: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -411.538335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.538335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.538335 (E_RNA) where: Base-Base interactions energy: -283.078 where: short stacking energy: -115.579 Base-Backbone interact. energy: -0.269 local terms energy: -128.191025 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -341.272925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.272925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.272925 (E_RNA) where: Base-Base interactions energy: -218.856 where: short stacking energy: -105.285 Base-Backbone interact. energy: -1.748 local terms energy: -120.669535 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -200.031314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.031314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.031314 (E_RNA) where: Base-Base interactions energy: -93.898 where: short stacking energy: -68.428 Base-Backbone interact. energy: 0.366 local terms energy: -106.498669 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -191.265477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.265477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.265477 (E_RNA) where: Base-Base interactions energy: -115.977 where: short stacking energy: -48.290 Base-Backbone interact. energy: 1.384 local terms energy: -76.672987 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.155 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 2.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -174.520906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.520906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.520906 (E_RNA) where: Base-Base interactions energy: -91.628 where: short stacking energy: -42.884 Base-Backbone interact. energy: 1.042 local terms energy: -83.934636 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: 5.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -131.316709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.316709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.316709 (E_RNA) where: Base-Base interactions energy: -41.326 where: short stacking energy: -28.749 Base-Backbone interact. energy: -0.074 local terms energy: -89.916854 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: 3.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -601.405020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.405020 (E_RNA) where: Base-Base interactions energy: -435.451 where: short stacking energy: -167.112 Base-Backbone interact. energy: -0.006 local terms energy: -165.947735 where: bonds (distance) C4'-P energy: -31.807 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.206 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -519.526951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.526951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.526951 (E_RNA) where: Base-Base interactions energy: -375.914 where: short stacking energy: -137.361 Base-Backbone interact. energy: 5.589 local terms energy: -149.202164 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -477.945656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.945656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.945656 (E_RNA) where: Base-Base interactions energy: -338.833 where: short stacking energy: -139.605 Base-Backbone interact. energy: -0.943 local terms energy: -138.169665 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -23.780 tors. eta vs tors. theta energy: -34.770 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: 1 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -446.697396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.697396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.697396 (E_RNA) where: Base-Base interactions energy: -313.195 where: short stacking energy: -126.419 Base-Backbone interact. energy: -0.122 local terms energy: -133.380323 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -31.020 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: 191 Temperature: 1.100000 Total energy: -416.179461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.179461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.179461 (E_RNA) where: Base-Base interactions energy: -280.815 where: short stacking energy: -118.737 Base-Backbone interact. energy: -0.884 local terms energy: -134.481049 where: bonds (distance) C4'-P energy: -30.363 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -30.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -383.781464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.781464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.781464 (E_RNA) where: Base-Base interactions energy: -257.060 where: short stacking energy: -112.088 Base-Backbone interact. energy: 0.747 local terms energy: -127.468133 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -24.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -171.602433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.602433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.602433 (E_RNA) where: Base-Base interactions energy: -63.955 where: short stacking energy: -54.607 Base-Backbone interact. energy: -0.343 local terms energy: -107.304636 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -199.225063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.225063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.225063 (E_RNA) where: Base-Base interactions energy: -103.825 where: short stacking energy: -58.422 Base-Backbone interact. energy: -0.896 local terms energy: -94.504240 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -9.371 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: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -153.414115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.414115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.414115 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -69.879 Base-Backbone interact. energy: -0.137 local terms energy: -83.870474 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -148.617733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.617733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.617733 (E_RNA) where: Base-Base interactions energy: -67.221 where: short stacking energy: -37.825 Base-Backbone interact. energy: -0.231 local terms energy: -81.165617 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: 2.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -601.184048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.184048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.184048 (E_RNA) where: Base-Base interactions energy: -439.999 where: short stacking energy: -167.796 Base-Backbone interact. energy: -0.001 local terms energy: -161.184302 where: bonds (distance) C4'-P energy: -31.310 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -24.797 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: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -525.339100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.339100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.339100 (E_RNA) where: Base-Base interactions energy: -384.891 where: short stacking energy: -137.331 Base-Backbone interact. energy: 5.003 local terms energy: -145.451347 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.400 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -486.140676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.140676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.140676 (E_RNA) where: Base-Base interactions energy: -340.180 where: short stacking energy: -133.637 Base-Backbone interact. energy: -1.613 local terms energy: -144.348212 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -36.463 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: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -467.229947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.229947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.229947 (E_RNA) where: Base-Base interactions energy: -334.363 where: short stacking energy: -137.069 Base-Backbone interact. energy: -0.540 local terms energy: -132.327831 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -30.325 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -35.645 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: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -393.321722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.321722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.321722 (E_RNA) where: Base-Base interactions energy: -266.666 where: short stacking energy: -113.643 Base-Backbone interact. energy: -1.075 local terms energy: -125.781334 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -410.464842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.464842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.464842 (E_RNA) where: Base-Base interactions energy: -278.444 where: short stacking energy: -116.870 Base-Backbone interact. energy: 2.354 local terms energy: -134.374170 where: bonds (distance) C4'-P energy: -28.114 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -197.602905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.602905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.602905 (E_RNA) where: Base-Base interactions energy: -96.085 where: short stacking energy: -59.700 Base-Backbone interact. energy: -0.937 local terms energy: -100.580393 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -8.505 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: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -148.392394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.392394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.392394 (E_RNA) where: Base-Base interactions energy: -66.926 where: short stacking energy: -55.543 Base-Backbone interact. energy: 0.504 local terms energy: -81.969772 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: 0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -169.391576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.391576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.391576 (E_RNA) where: Base-Base interactions energy: -63.368 where: short stacking energy: -49.808 Base-Backbone interact. energy: 0.282 local terms energy: -107.683719 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.378 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -152.622429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.622429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.622429 (E_RNA) where: Base-Base interactions energy: -62.839 where: short stacking energy: -56.258 Base-Backbone interact. energy: 0.546 local terms energy: -90.329195 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -6.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -606.964412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.964412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.964412 (E_RNA) where: Base-Base interactions energy: -443.139 where: short stacking energy: -168.801 Base-Backbone interact. energy: -0.122 local terms energy: -163.703037 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -29.358 tors. eta vs tors. theta energy: -51.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -511.515271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.515271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.515271 (E_RNA) where: Base-Base interactions energy: -390.268 where: short stacking energy: -145.060 Base-Backbone interact. energy: 5.144 local terms energy: -126.391531 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -24.731 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -18.639 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -475.568065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.568065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.568065 (E_RNA) where: Base-Base interactions energy: -340.994 where: short stacking energy: -126.039 Base-Backbone interact. energy: -0.865 local terms energy: -133.709032 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -33.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -461.253973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.253973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.253973 (E_RNA) where: Base-Base interactions energy: -332.577 where: short stacking energy: -125.777 Base-Backbone interact. energy: -0.507 local terms energy: -128.169349 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -33.295 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -413.028506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.028506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.028506 (E_RNA) where: Base-Base interactions energy: -278.002 where: short stacking energy: -127.941 Base-Backbone interact. energy: -0.003 local terms energy: -135.023139 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.743 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -400.625102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.625102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.625102 (E_RNA) where: Base-Base interactions energy: -275.294 where: short stacking energy: -112.694 Base-Backbone interact. energy: -0.112 local terms energy: -125.219058 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -160.059733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.059733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.059733 (E_RNA) where: Base-Base interactions energy: -70.517 where: short stacking energy: -53.414 Base-Backbone interact. energy: -0.115 local terms energy: -89.427544 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -6.224 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: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -172.460141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.460141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.460141 (E_RNA) where: Base-Base interactions energy: -66.860 where: short stacking energy: -49.809 Base-Backbone interact. energy: -0.684 local terms energy: -104.916783 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -30.472 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -5.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -160.127303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.127303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.127303 (E_RNA) where: Base-Base interactions energy: -56.547 where: short stacking energy: -46.744 Base-Backbone interact. energy: -1.245 local terms energy: -102.334928 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -7.134 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: 10, replica: 10 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -136.996125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.996125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.996125 (E_RNA) where: Base-Base interactions energy: -54.961 where: short stacking energy: -40.805 Base-Backbone interact. energy: 0.617 local terms energy: -82.651984 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: 3.329 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: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -603.192800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.192800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.192800 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -166.929 Base-Backbone interact. energy: -0.001 local terms energy: -168.556265 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -510.118099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.118099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.118099 (E_RNA) where: Base-Base interactions energy: -377.875 where: short stacking energy: -142.024 Base-Backbone interact. energy: 5.252 local terms energy: -137.495167 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -22.522 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -495.566288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.566288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.566288 (E_RNA) where: Base-Base interactions energy: -349.352 where: short stacking energy: -126.836 Base-Backbone interact. energy: -0.432 local terms energy: -145.782570 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -36.992 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: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -468.689759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.689759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.689759 (E_RNA) where: Base-Base interactions energy: -338.872 where: short stacking energy: -133.627 Base-Backbone interact. energy: -0.351 local terms energy: -129.466361 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -402.238031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.238031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.238031 (E_RNA) where: Base-Base interactions energy: -284.166 where: short stacking energy: -113.946 Base-Backbone interact. energy: 0.643 local terms energy: -118.715611 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -24.891 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -422.059480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.059480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.059480 (E_RNA) where: Base-Base interactions energy: -282.975 where: short stacking energy: -127.138 Base-Backbone interact. energy: 0.603 local terms energy: -139.687208 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -179.662697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.662697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.662697 (E_RNA) where: Base-Base interactions energy: -81.630 where: short stacking energy: -51.173 Base-Backbone interact. energy: -0.546 local terms energy: -97.487023 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -3.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -167.178698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.178698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.178698 (E_RNA) where: Base-Base interactions energy: -78.186 where: short stacking energy: -56.504 Base-Backbone interact. energy: 0.178 local terms energy: -91.813951 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.643 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -151.394933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.394933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.394933 (E_RNA) where: Base-Base interactions energy: -72.240 where: short stacking energy: -72.927 Base-Backbone interact. energy: 3.126 local terms energy: -82.281267 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.971 tors. eta vs tors. theta energy: -5.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -138.925979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.925979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.925979 (E_RNA) where: Base-Base interactions energy: -63.624 where: short stacking energy: -48.563 Base-Backbone interact. energy: 0.465 local terms energy: -75.767133 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -3.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -607.657945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.657945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.657945 (E_RNA) where: Base-Base interactions energy: -442.799 where: short stacking energy: -172.362 Base-Backbone interact. energy: -0.041 local terms energy: -164.817617 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -50.956 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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -520.650467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.650467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.650467 (E_RNA) where: Base-Base interactions energy: -382.710 where: short stacking energy: -137.322 Base-Backbone interact. energy: 3.258 local terms energy: -141.198280 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -481.113500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.113500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.113500 (E_RNA) where: Base-Base interactions energy: -339.005 where: short stacking energy: -127.630 Base-Backbone interact. energy: -0.850 local terms energy: -141.258246 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -450.657403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.657403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.657403 (E_RNA) where: Base-Base interactions energy: -323.494 where: short stacking energy: -130.048 Base-Backbone interact. energy: -0.307 local terms energy: -126.856999 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -419.853942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.853942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.853942 (E_RNA) where: Base-Base interactions energy: -301.441 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.603 local terms energy: -117.809749 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -405.374567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.374567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.374567 (E_RNA) where: Base-Base interactions energy: -265.678 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.812 local terms energy: -138.884546 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -212.989928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.989928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.989928 (E_RNA) where: Base-Base interactions energy: -98.969 where: short stacking energy: -60.948 Base-Backbone interact. energy: -0.332 local terms energy: -113.689090 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -154.454142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.454142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.454142 (E_RNA) where: Base-Base interactions energy: -71.149 where: short stacking energy: -61.844 Base-Backbone interact. energy: 0.625 local terms energy: -85.841117 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -19.973 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: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -147.882759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.882759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.882759 (E_RNA) where: Base-Base interactions energy: -59.185 where: short stacking energy: -52.085 Base-Backbone interact. energy: -0.647 local terms energy: -88.050948 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -1.911 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: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -132.512091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.512091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.512091 (E_RNA) where: Base-Base interactions energy: -48.704 where: short stacking energy: -36.240 Base-Backbone interact. energy: 0.985 local terms energy: -84.792779 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -602.724013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.724013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.724013 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -167.520 Base-Backbone interact. energy: -0.001 local terms energy: -168.955726 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -515.206135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.206135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.206135 (E_RNA) where: Base-Base interactions energy: -368.942 where: short stacking energy: -136.439 Base-Backbone interact. energy: -0.469 local terms energy: -145.795875 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -35.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -489.315462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.315462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.315462 (E_RNA) where: Base-Base interactions energy: -347.183 where: short stacking energy: -127.759 Base-Backbone interact. energy: -0.598 local terms energy: -141.535081 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -464.988573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.988573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.988573 (E_RNA) where: Base-Base interactions energy: -326.975 where: short stacking energy: -141.065 Base-Backbone interact. energy: -0.140 local terms energy: -137.873655 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -39.496 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -409.948479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.948479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.948479 (E_RNA) where: Base-Base interactions energy: -266.557 where: short stacking energy: -110.430 Base-Backbone interact. energy: -0.044 local terms energy: -143.347068 where: bonds (distance) C4'-P energy: -33.411 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -31.150 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -404.643628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.643628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.643628 (E_RNA) where: Base-Base interactions energy: -279.606 where: short stacking energy: -126.367 Base-Backbone interact. energy: 0.013 local terms energy: -125.050080 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -33.177 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: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -209.190649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.190649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.190649 (E_RNA) where: Base-Base interactions energy: -105.023 where: short stacking energy: -87.344 Base-Backbone interact. energy: -0.037 local terms energy: -104.130199 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -148.475233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.475233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.475233 (E_RNA) where: Base-Base interactions energy: -52.763 where: short stacking energy: -44.779 Base-Backbone interact. energy: -0.153 local terms energy: -95.558621 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -30.284 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -142.406051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.406051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.406051 (E_RNA) where: Base-Base interactions energy: -51.705 where: short stacking energy: -47.569 Base-Backbone interact. energy: -0.580 local terms energy: -90.870676 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -6.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -137.085591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.085591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.085591 (E_RNA) where: Base-Base interactions energy: -58.725 where: short stacking energy: -38.794 Base-Backbone interact. energy: 0.254 local terms energy: -78.649177 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -9.203 tors. eta vs tors. theta energy: 3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -604.971250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.971250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.971250 (E_RNA) where: Base-Base interactions energy: -438.258 where: short stacking energy: -168.320 Base-Backbone interact. energy: -0.001 local terms energy: -166.712333 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -511.258841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.258841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.258841 (E_RNA) where: Base-Base interactions energy: -371.054 where: short stacking energy: -131.775 Base-Backbone interact. energy: 2.230 local terms energy: -142.434795 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -490.724989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.724989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.724989 (E_RNA) where: Base-Base interactions energy: -351.912 where: short stacking energy: -132.179 Base-Backbone interact. energy: 3.449 local terms energy: -142.262323 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -20.685 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: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -460.350967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.350967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.350967 (E_RNA) where: Base-Base interactions energy: -326.446 where: short stacking energy: -137.923 Base-Backbone interact. energy: -0.238 local terms energy: -133.900404 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -20.916 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -408.478746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.478746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.478746 (E_RNA) where: Base-Base interactions energy: -275.061 where: short stacking energy: -126.101 Base-Backbone interact. energy: 1.621 local terms energy: -135.038580 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -386.569187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.569187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.569187 (E_RNA) where: Base-Base interactions energy: -259.484 where: short stacking energy: -100.603 Base-Backbone interact. energy: -0.721 local terms energy: -126.363943 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -30.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -209.265215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.265215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.265215 (E_RNA) where: Base-Base interactions energy: -104.299 where: short stacking energy: -58.279 Base-Backbone interact. energy: 0.569 local terms energy: -105.534379 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -154.216640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.216640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.216640 (E_RNA) where: Base-Base interactions energy: -69.911 where: short stacking energy: -48.627 Base-Backbone interact. energy: -0.322 local terms energy: -83.983736 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -17.707 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -150.775019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.775019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.775019 (E_RNA) where: Base-Base interactions energy: -64.361 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.597 local terms energy: -85.817138 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -4.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -125.377014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.377014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.377014 (E_RNA) where: Base-Base interactions energy: -48.173 where: short stacking energy: -30.271 Base-Backbone interact. energy: -0.146 local terms energy: -77.057708 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -18.729 flat angles C4'-P-C4' energy: -18.113 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -4.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -605.381030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.381030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.381030 (E_RNA) where: Base-Base interactions energy: -436.490 where: short stacking energy: -168.272 Base-Backbone interact. energy: -0.001 local terms energy: -168.889949 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -50.878 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -518.254865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.254865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.254865 (E_RNA) where: Base-Base interactions energy: -380.991 where: short stacking energy: -133.903 Base-Backbone interact. energy: -0.245 local terms energy: -137.019112 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -29.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -453.983977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.983977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.983977 (E_RNA) where: Base-Base interactions energy: -325.064 where: short stacking energy: -142.490 Base-Backbone interact. energy: 1.030 local terms energy: -129.950021 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -32.081 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: 3 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -463.866236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.866236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.866236 (E_RNA) where: Base-Base interactions energy: -328.165 where: short stacking energy: -125.329 Base-Backbone interact. energy: -0.670 local terms energy: -135.030777 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -409.461055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.461055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.461055 (E_RNA) where: Base-Base interactions energy: -292.527 where: short stacking energy: -126.456 Base-Backbone interact. energy: -0.341 local terms energy: -116.592932 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -32.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -397.408853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.408853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.408853 (E_RNA) where: Base-Base interactions energy: -280.540 where: short stacking energy: -131.295 Base-Backbone interact. energy: -0.771 local terms energy: -116.097970 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -15.901 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -193.824886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.824886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.824886 (E_RNA) where: Base-Base interactions energy: -89.176 where: short stacking energy: -43.466 Base-Backbone interact. energy: -0.397 local terms energy: -104.251541 where: bonds (distance) C4'-P energy: -24.686 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -151.999954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.999954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.999954 (E_RNA) where: Base-Base interactions energy: -51.049 where: short stacking energy: -47.748 Base-Backbone interact. energy: -0.305 local terms energy: -100.924676 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -11.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -142.903840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.903840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.903840 (E_RNA) where: Base-Base interactions energy: -59.664 where: short stacking energy: -31.675 Base-Backbone interact. energy: -0.435 local terms energy: -82.805000 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -3.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -177.257160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.257160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.257160 (E_RNA) where: Base-Base interactions energy: -98.126 where: short stacking energy: -51.966 Base-Backbone interact. energy: -0.327 local terms energy: -78.803290 where: bonds (distance) C4'-P energy: -18.502 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -605.331489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.331489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.331489 (E_RNA) where: Base-Base interactions energy: -439.524 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.001 local terms energy: -165.806592 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -34.151 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -512.787214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.787214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.787214 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -132.496 Base-Backbone interact. energy: -0.236 local terms energy: -144.080319 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -34.810 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: 1 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -467.673975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.673975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.673975 (E_RNA) where: Base-Base interactions energy: -329.277 where: short stacking energy: -135.299 Base-Backbone interact. energy: -0.462 local terms energy: -137.935144 where: bonds (distance) C4'-P energy: -23.884 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -35.162 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: 5 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -443.793774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.793774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.793774 (E_RNA) where: Base-Base interactions energy: -308.708 where: short stacking energy: -132.499 Base-Backbone interact. energy: -0.653 local terms energy: -134.432578 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -19.003 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: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -455.634858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.634858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.634858 (E_RNA) where: Base-Base interactions energy: -322.139 where: short stacking energy: -126.314 Base-Backbone interact. energy: -0.645 local terms energy: -132.850752 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -396.333893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.333893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.333893 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -123.791 Base-Backbone interact. energy: -0.482 local terms energy: -130.298447 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -166.685588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.685588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.685588 (E_RNA) where: Base-Base interactions energy: -80.205 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.361 local terms energy: -86.119959 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -9.967 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: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -152.612388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.612388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.612388 (E_RNA) where: Base-Base interactions energy: -66.846 where: short stacking energy: -52.235 Base-Backbone interact. energy: -0.693 local terms energy: -85.073195 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -144.371962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.371962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.371962 (E_RNA) where: Base-Base interactions energy: -68.949 where: short stacking energy: -39.447 Base-Backbone interact. energy: 2.248 local terms energy: -77.670869 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -13.250 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: 7 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -137.204074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.204074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.204074 (E_RNA) where: Base-Base interactions energy: -56.837 where: short stacking energy: -33.877 Base-Backbone interact. energy: 0.820 local terms energy: -81.186709 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -15.041 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: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -606.051088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.051088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.051088 (E_RNA) where: Base-Base interactions energy: -437.946 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.001 local terms energy: -168.104622 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -50.542 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -521.526668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.526668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.526668 (E_RNA) where: Base-Base interactions energy: -372.025 where: short stacking energy: -139.421 Base-Backbone interact. energy: 2.267 local terms energy: -151.768549 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -31.545 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -36.167 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: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -446.098965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.098965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.098965 (E_RNA) where: Base-Base interactions energy: -306.733 where: short stacking energy: -126.832 Base-Backbone interact. energy: -0.370 local terms energy: -138.995480 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -30.788 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -20.895 tors. eta vs tors. theta energy: -40.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -456.727758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.727758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.727758 (E_RNA) where: Base-Base interactions energy: -321.949 where: short stacking energy: -140.347 Base-Backbone interact. energy: 0.865 local terms energy: -135.643932 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -36.676 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: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -437.658558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.658558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.658558 (E_RNA) where: Base-Base interactions energy: -306.133 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.083 local terms energy: -131.442745 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -413.588252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.588252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.588252 (E_RNA) where: Base-Base interactions energy: -284.970 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.565 local terms energy: -128.053043 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.540 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: 200 Temperature: 1.200000 Total energy: -157.053755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.053755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.053755 (E_RNA) where: Base-Base interactions energy: -61.860 where: short stacking energy: -61.902 Base-Backbone interact. energy: 1.361 local terms energy: -96.555107 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.781 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -5.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -148.732039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.732039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.732039 (E_RNA) where: Base-Base interactions energy: -67.602 where: short stacking energy: -37.717 Base-Backbone interact. energy: -0.512 local terms energy: -81.089161 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: 0.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -141.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.189532 (E_RNA) where: Base-Base interactions energy: -66.751 where: short stacking energy: -48.705 Base-Backbone interact. energy: 5.086 local terms energy: -80.123121 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -17.350 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -129.787078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.787078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.787078 (E_RNA) where: Base-Base interactions energy: -40.512 where: short stacking energy: -36.421 Base-Backbone interact. energy: 0.303 local terms energy: -90.140085 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -605.064800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.064800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.064800 (E_RNA) where: Base-Base interactions energy: -434.616 where: short stacking energy: -164.398 Base-Backbone interact. energy: -0.001 local terms energy: -170.447479 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -53.673 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -507.103467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.103467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.103467 (E_RNA) where: Base-Base interactions energy: -376.786 where: short stacking energy: -130.510 Base-Backbone interact. energy: 0.862 local terms energy: -131.183719 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -27.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -441.402452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.402452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.402452 (E_RNA) where: Base-Base interactions energy: -308.693 where: short stacking energy: -136.641 Base-Backbone interact. energy: -0.745 local terms energy: -131.964232 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -459.944326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.944326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.944326 (E_RNA) where: Base-Base interactions energy: -319.418 where: short stacking energy: -128.316 Base-Backbone interact. energy: -1.253 local terms energy: -139.273487 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -33.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -447.061953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.061953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.061953 (E_RNA) where: Base-Base interactions energy: -313.268 where: short stacking energy: -114.330 Base-Backbone interact. energy: -0.172 local terms energy: -133.622259 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -29.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -404.103106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.103106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.103106 (E_RNA) where: Base-Base interactions energy: -272.421 where: short stacking energy: -125.436 Base-Backbone interact. energy: -0.004 local terms energy: -131.678650 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -155.971831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.971831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.971831 (E_RNA) where: Base-Base interactions energy: -67.275 where: short stacking energy: -52.417 Base-Backbone interact. energy: 0.173 local terms energy: -88.870333 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -18.552 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -170.725200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.725200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.725200 (E_RNA) where: Base-Base interactions energy: -96.005 where: short stacking energy: -58.142 Base-Backbone interact. energy: 0.596 local terms energy: -75.316797 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -9.347 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -149.922967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.922967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.922967 (E_RNA) where: Base-Base interactions energy: -64.692 where: short stacking energy: -52.685 Base-Backbone interact. energy: -0.487 local terms energy: -84.744214 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -4.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -130.104534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.104534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.104534 (E_RNA) where: Base-Base interactions energy: -52.526 where: short stacking energy: -46.505 Base-Backbone interact. energy: 1.168 local terms energy: -78.746171 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: 5.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -598.857272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.857272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.857272 (E_RNA) where: Base-Base interactions energy: -432.583 where: short stacking energy: -167.268 Base-Backbone interact. energy: -0.122 local terms energy: -166.152380 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -514.939549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.939549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.939549 (E_RNA) where: Base-Base interactions energy: -372.424 where: short stacking energy: -136.963 Base-Backbone interact. energy: -1.084 local terms energy: -141.431554 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -26.212 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -463.047909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.047909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.047909 (E_RNA) where: Base-Base interactions energy: -334.824 where: short stacking energy: -133.830 Base-Backbone interact. energy: -0.590 local terms energy: -127.633635 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -431.407057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.407057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.407057 (E_RNA) where: Base-Base interactions energy: -297.846 where: short stacking energy: -127.756 Base-Backbone interact. energy: -1.317 local terms energy: -134.503616 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -30.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.259 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -431.448456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.448456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.448456 (E_RNA) where: Base-Base interactions energy: -288.900 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.002 local terms energy: -142.546554 where: bonds (distance) C4'-P energy: -25.204 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -40.856 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: 3 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -440.926862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.926862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.926862 (E_RNA) where: Base-Base interactions energy: -301.859 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.223 local terms energy: -138.845617 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -33.824 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -22.083 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: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -210.214281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.214281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.214281 (E_RNA) where: Base-Base interactions energy: -103.010 where: short stacking energy: -59.510 Base-Backbone interact. energy: -1.114 local terms energy: -106.090878 where: bonds (distance) C4'-P energy: -28.739 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -19.700 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: 8, replica: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -150.086404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.086404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.086404 (E_RNA) where: Base-Base interactions energy: -52.207 where: short stacking energy: -38.207 Base-Backbone interact. energy: -0.389 local terms energy: -97.490976 where: bonds (distance) C4'-P energy: -31.927 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: 3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -127.823641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.823641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.823641 (E_RNA) where: Base-Base interactions energy: -48.416 where: short stacking energy: -41.344 Base-Backbone interact. energy: -0.098 local terms energy: -79.487019 where: bonds (distance) C4'-P energy: -29.082 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: 4.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -125.023261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.023261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.023261 (E_RNA) where: Base-Base interactions energy: -45.081 where: short stacking energy: -31.596 Base-Backbone interact. energy: -1.039 local terms energy: -78.903153 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -607.523210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.523210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.523210 (E_RNA) where: Base-Base interactions energy: -449.101 where: short stacking energy: -167.021 Base-Backbone interact. energy: -0.042 local terms energy: -158.537354 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -50.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -506.067390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.067390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.067390 (E_RNA) where: Base-Base interactions energy: -376.750 where: short stacking energy: -133.918 Base-Backbone interact. energy: -0.154 local terms energy: -129.163563 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -32.972 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: 1 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -464.416685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.416685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.416685 (E_RNA) where: Base-Base interactions energy: -318.539 where: short stacking energy: -131.436 Base-Backbone interact. energy: -0.038 local terms energy: -145.839896 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -36.685 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: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -401.720247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.720247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.720247 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -111.118 Base-Backbone interact. energy: -0.427 local terms energy: -141.868990 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -34.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -409.616823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.616823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.616823 (E_RNA) where: Base-Base interactions energy: -277.588 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.686 local terms energy: -133.012659 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -30.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -410.287133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.287133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.287133 (E_RNA) where: Base-Base interactions energy: -279.624 where: short stacking energy: -115.590 Base-Backbone interact. energy: 1.564 local terms energy: -132.226947 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -32.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -207.962147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.962147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.962147 (E_RNA) where: Base-Base interactions energy: -113.381 where: short stacking energy: -66.509 Base-Backbone interact. energy: -1.706 local terms energy: -92.875059 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -7.839 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: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -147.607074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.607074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.607074 (E_RNA) where: Base-Base interactions energy: -42.736 where: short stacking energy: -41.273 Base-Backbone interact. energy: 0.259 local terms energy: -105.130208 where: bonds (distance) C4'-P energy: -25.856 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -12.808 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: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -133.642544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.642544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.642544 (E_RNA) where: Base-Base interactions energy: -48.810 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.836 local terms energy: -83.996733 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: 5.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -128.577124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.577124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.577124 (E_RNA) where: Base-Base interactions energy: -51.506 where: short stacking energy: -44.683 Base-Backbone interact. energy: -0.196 local terms energy: -76.874923 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -9.406 tors. eta vs tors. theta energy: 2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -599.643989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.643989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.643989 (E_RNA) where: Base-Base interactions energy: -432.311 where: short stacking energy: -167.243 Base-Backbone interact. energy: -0.005 local terms energy: -167.647182 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -513.807099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.807099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.807099 (E_RNA) where: Base-Base interactions energy: -377.564 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.600 local terms energy: -135.642922 where: bonds (distance) C4'-P energy: -28.064 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -17.307 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: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -468.638818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.638818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.638818 (E_RNA) where: Base-Base interactions energy: -322.393 where: short stacking energy: -128.804 Base-Backbone interact. energy: -0.085 local terms energy: -146.160037 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -36.642 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: 4 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -417.328419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.328419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.328419 (E_RNA) where: Base-Base interactions energy: -283.123 where: short stacking energy: -125.104 Base-Backbone interact. energy: -1.211 local terms energy: -132.994418 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -31.930 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: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -411.151216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.151216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.151216 (E_RNA) where: Base-Base interactions energy: -283.234 where: short stacking energy: -114.132 Base-Backbone interact. energy: -0.532 local terms energy: -127.384810 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -420.225670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.225670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.225670 (E_RNA) where: Base-Base interactions energy: -288.023 where: short stacking energy: -130.982 Base-Backbone interact. energy: 1.141 local terms energy: -133.343425 where: bonds (distance) C4'-P energy: -27.324 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -218.005295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.005295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.005295 (E_RNA) where: Base-Base interactions energy: -118.089 where: short stacking energy: -60.836 Base-Backbone interact. energy: -1.134 local terms energy: -101.278725 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -29.149 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.497 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -172.147694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.147694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.147694 (E_RNA) where: Base-Base interactions energy: -75.810 where: short stacking energy: -63.126 Base-Backbone interact. energy: 0.101 local terms energy: -96.437927 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -21.808 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -10.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -151.000382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.000382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.000382 (E_RNA) where: Base-Base interactions energy: -65.339 where: short stacking energy: -52.798 Base-Backbone interact. energy: -0.596 local terms energy: -85.066205 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -6.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -130.249559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.249559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.249559 (E_RNA) where: Base-Base interactions energy: -42.457 where: short stacking energy: -38.684 Base-Backbone interact. energy: 3.134 local terms energy: -90.927378 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -7.578 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -599.985669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.985669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.985669 (E_RNA) where: Base-Base interactions energy: -434.373 where: short stacking energy: -168.322 Base-Backbone interact. energy: -0.206 local terms energy: -165.407416 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -50.818 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: 2, replica: 8 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -511.133432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.133432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.133432 (E_RNA) where: Base-Base interactions energy: -377.279 where: short stacking energy: -138.344 Base-Backbone interact. energy: -0.258 local terms energy: -133.596901 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -29.584 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: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -459.373386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.373386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.373386 (E_RNA) where: Base-Base interactions energy: -329.037 where: short stacking energy: -131.197 Base-Backbone interact. energy: 2.015 local terms energy: -132.351275 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -426.177588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.177588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.177588 (E_RNA) where: Base-Base interactions energy: -282.648 where: short stacking energy: -124.198 Base-Backbone interact. energy: -0.107 local terms energy: -143.422737 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -30.170 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -40.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -407.511639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.511639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.511639 (E_RNA) where: Base-Base interactions energy: -279.532 where: short stacking energy: -126.305 Base-Backbone interact. energy: -0.816 local terms energy: -127.162935 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -25.861 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -15.654 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -403.196092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.196092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.196092 (E_RNA) where: Base-Base interactions energy: -281.476 where: short stacking energy: -112.037 Base-Backbone interact. energy: -0.571 local terms energy: -121.149238 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -213.088588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.088588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.088588 (E_RNA) where: Base-Base interactions energy: -106.693 where: short stacking energy: -58.719 Base-Backbone interact. energy: 1.652 local terms energy: -108.107647 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -9.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -197.072771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.072771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.072771 (E_RNA) where: Base-Base interactions energy: -112.454 where: short stacking energy: -62.937 Base-Backbone interact. energy: -1.065 local terms energy: -84.885106 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: -8.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -136.473423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.473423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.473423 (E_RNA) where: Base-Base interactions energy: -52.247 where: short stacking energy: -47.779 Base-Backbone interact. energy: -0.146 local terms energy: -85.153707 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -125.493800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.493800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.493800 (E_RNA) where: Base-Base interactions energy: -45.933 where: short stacking energy: -44.693 Base-Backbone interact. energy: 0.205 local terms energy: -79.765160 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -16.418 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: 2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -615.809910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.809910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.809910 (E_RNA) where: Base-Base interactions energy: -444.546 where: short stacking energy: -170.939 Base-Backbone interact. energy: -0.000 local terms energy: -171.263885 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -508.020200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.020200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.020200 (E_RNA) where: Base-Base interactions energy: -365.771 where: short stacking energy: -134.846 Base-Backbone interact. energy: 1.139 local terms energy: -143.388081 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -32.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -487.251556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.251556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.251556 (E_RNA) where: Base-Base interactions energy: -353.514 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.623 local terms energy: -133.114230 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -33.669 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: 4 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -434.154171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.154171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.154171 (E_RNA) where: Base-Base interactions energy: -292.882 where: short stacking energy: -137.315 Base-Backbone interact. energy: -0.405 local terms energy: -140.867459 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -409.284123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.284123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.284123 (E_RNA) where: Base-Base interactions energy: -281.428 where: short stacking energy: -134.827 Base-Backbone interact. energy: -0.192 local terms energy: -131.072062 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -29.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.408 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -397.867901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.867901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.867901 (E_RNA) where: Base-Base interactions energy: -285.113 where: short stacking energy: -111.314 Base-Backbone interact. energy: -0.141 local terms energy: -112.614568 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -257.244448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.244448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.244448 (E_RNA) where: Base-Base interactions energy: -151.017 where: short stacking energy: -72.198 Base-Backbone interact. energy: 0.053 local terms energy: -108.466039 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -18.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.186 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -215.971699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.971699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.971699 (E_RNA) where: Base-Base interactions energy: -123.186 where: short stacking energy: -69.636 Base-Backbone interact. energy: 4.362 local terms energy: -97.147408 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -9.711 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: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -145.787462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.787462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.787462 (E_RNA) where: Base-Base interactions energy: -51.203 where: short stacking energy: -46.357 Base-Backbone interact. energy: -0.479 local terms energy: -94.104691 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -29.907 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -12.620 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: 7 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -133.395621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.395621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.395621 (E_RNA) where: Base-Base interactions energy: -62.184 where: short stacking energy: -33.475 Base-Backbone interact. energy: 2.231 local terms energy: -73.442807 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -10.120 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: 1, replica: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -609.928161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.928161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.928161 (E_RNA) where: Base-Base interactions energy: -444.849 where: short stacking energy: -168.901 Base-Backbone interact. energy: -0.000 local terms energy: -165.078610 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -506.241266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.241266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.241266 (E_RNA) where: Base-Base interactions energy: -362.825 where: short stacking energy: -128.318 Base-Backbone interact. energy: 1.579 local terms energy: -144.995226 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -31.554 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -33.212 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: 3, replica: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -465.156152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.156152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.156152 (E_RNA) where: Base-Base interactions energy: -323.263 where: short stacking energy: -126.996 Base-Backbone interact. energy: -0.414 local terms energy: -141.479180 where: bonds (distance) C4'-P energy: -26.400 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -461.706883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.706883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.706883 (E_RNA) where: Base-Base interactions energy: -320.756 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.559 local terms energy: -140.391869 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -33.750 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: 4 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -404.294661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.294661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.294661 (E_RNA) where: Base-Base interactions energy: -276.892 where: short stacking energy: -131.503 Base-Backbone interact. energy: -1.136 local terms energy: -126.265838 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -32.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -396.676997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.676997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.676997 (E_RNA) where: Base-Base interactions energy: -277.043 where: short stacking energy: -111.043 Base-Backbone interact. energy: -0.794 local terms energy: -118.840064 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -30.675 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: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -288.694093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.694093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.694093 (E_RNA) where: Base-Base interactions energy: -176.453 where: short stacking energy: -88.825 Base-Backbone interact. energy: -0.632 local terms energy: -111.608835 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -20.964 tors. eta vs tors. theta energy: -19.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -193.619022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.619022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.619022 (E_RNA) where: Base-Base interactions energy: -109.938 where: short stacking energy: -60.234 Base-Backbone interact. energy: -0.132 local terms energy: -83.548446 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -6.035 tors. eta vs tors. theta energy: -8.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -262.036391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.036391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.036391 (E_RNA) where: Base-Base interactions energy: -171.312 where: short stacking energy: -82.189 Base-Backbone interact. energy: 0.289 local terms energy: -91.013168 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -24.323 flat angles C4'-P-C4' energy: -17.725 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -14.297 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: 7 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -123.950588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.950588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.950588 (E_RNA) where: Base-Base interactions energy: -45.076 where: short stacking energy: -36.141 Base-Backbone interact. energy: -0.685 local terms energy: -80.366414 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: 1.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -603.553746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.553746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.553746 (E_RNA) where: Base-Base interactions energy: -432.954 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.001 local terms energy: -170.598277 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -508.044920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.044920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.044920 (E_RNA) where: Base-Base interactions energy: -371.016 where: short stacking energy: -132.260 Base-Backbone interact. energy: -1.227 local terms energy: -135.801941 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -34.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -467.467221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.467221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.467221 (E_RNA) where: Base-Base interactions energy: -329.447 where: short stacking energy: -123.797 Base-Backbone interact. energy: -1.200 local terms energy: -136.839471 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.140 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -32.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -465.649443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.649443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.649443 (E_RNA) where: Base-Base interactions energy: -323.780 where: short stacking energy: -136.048 Base-Backbone interact. energy: -0.251 local terms energy: -141.619134 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -35.600 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -404.789927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.789927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.789927 (E_RNA) where: Base-Base interactions energy: -267.687 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.931 local terms energy: -136.171752 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -34.119 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: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -399.181845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.181845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.181845 (E_RNA) where: Base-Base interactions energy: -270.040 where: short stacking energy: -106.250 Base-Backbone interact. energy: -1.015 local terms energy: -128.126031 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -22.668 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: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -315.499791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.499791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.499791 (E_RNA) where: Base-Base interactions energy: -197.695 where: short stacking energy: -92.627 Base-Backbone interact. energy: -1.082 local terms energy: -116.723033 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -188.995643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.995643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.995643 (E_RNA) where: Base-Base interactions energy: -93.104 where: short stacking energy: -48.445 Base-Backbone interact. energy: 0.785 local terms energy: -96.675868 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -241.533141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.533141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.533141 (E_RNA) where: Base-Base interactions energy: -142.075 where: short stacking energy: -65.172 Base-Backbone interact. energy: 0.856 local terms energy: -100.314289 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -9.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -140.645700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.645700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.645700 (E_RNA) where: Base-Base interactions energy: -56.917 where: short stacking energy: -56.917 Base-Backbone interact. energy: 1.983 local terms energy: -85.712349 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -3.030 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -609.628024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.628024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.628024 (E_RNA) where: Base-Base interactions energy: -443.001 where: short stacking energy: -168.395 Base-Backbone interact. energy: -0.002 local terms energy: -166.625673 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -36.316 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -510.933254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.933254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.933254 (E_RNA) where: Base-Base interactions energy: -373.316 where: short stacking energy: -132.696 Base-Backbone interact. energy: 3.488 local terms energy: -141.105260 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -30.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -484.994293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.994293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.994293 (E_RNA) where: Base-Base interactions energy: -346.628 where: short stacking energy: -135.580 Base-Backbone interact. energy: 0.283 local terms energy: -139.266153 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -24.705 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -447.898079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.898079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.898079 (E_RNA) where: Base-Base interactions energy: -320.692 where: short stacking energy: -130.514 Base-Backbone interact. energy: 0.539 local terms energy: -127.745635 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -34.638 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: 4 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -416.567528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.567528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.567528 (E_RNA) where: Base-Base interactions energy: -284.991 where: short stacking energy: -133.221 Base-Backbone interact. energy: -0.263 local terms energy: -131.664461 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -408.969819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.969819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.969819 (E_RNA) where: Base-Base interactions energy: -281.763 where: short stacking energy: -118.074 Base-Backbone interact. energy: -0.655 local terms energy: -126.551605 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -28.185 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: 10 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -349.460231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.460231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.460231 (E_RNA) where: Base-Base interactions energy: -241.539 where: short stacking energy: -113.954 Base-Backbone interact. energy: 0.455 local terms energy: -108.376075 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -25.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -277.579375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.579375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.579375 (E_RNA) where: Base-Base interactions energy: -176.245 where: short stacking energy: -91.543 Base-Backbone interact. energy: 1.421 local terms energy: -102.795174 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -194.018762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.018762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.018762 (E_RNA) where: Base-Base interactions energy: -89.605 where: short stacking energy: -42.779 Base-Backbone interact. energy: -0.233 local terms energy: -104.727248 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -8.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -130.877919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.877919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.877919 (E_RNA) where: Base-Base interactions energy: -41.706 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.065 local terms energy: -89.107498 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: 12.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -599.534940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.534940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.534940 (E_RNA) where: Base-Base interactions energy: -438.140 where: short stacking energy: -171.575 Base-Backbone interact. energy: -0.001 local terms energy: -161.394179 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -24.152 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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -511.048990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.048990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.048990 (E_RNA) where: Base-Base interactions energy: -379.824 where: short stacking energy: -132.362 Base-Backbone interact. energy: 1.106 local terms energy: -132.331500 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -28.970 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -33.055 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: 3, replica: 5 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -502.313126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.313126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.313126 (E_RNA) where: Base-Base interactions energy: -350.418 where: short stacking energy: -147.352 Base-Backbone interact. energy: -0.623 local terms energy: -153.056732 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -440.900464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.900464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.900464 (E_RNA) where: Base-Base interactions energy: -304.506 where: short stacking energy: -127.709 Base-Backbone interact. energy: -0.529 local terms energy: -135.865072 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -27.734 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -410.696559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.696559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.696559 (E_RNA) where: Base-Base interactions energy: -283.838 where: short stacking energy: -114.891 Base-Backbone interact. energy: -0.802 local terms energy: -126.056558 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -31.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -409.606762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.606762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.606762 (E_RNA) where: Base-Base interactions energy: -275.365 where: short stacking energy: -129.502 Base-Backbone interact. energy: -0.701 local terms energy: -133.541274 where: bonds (distance) C4'-P energy: -28.196 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -346.982867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.982867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.982867 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.310 local terms energy: -116.093584 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -32.435 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -19.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -298.631525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.631525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.631525 (E_RNA) where: Base-Base interactions energy: -178.973 where: short stacking energy: -90.753 Base-Backbone interact. energy: -0.244 local terms energy: -119.415020 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -24.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -141.998575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.998575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.998575 (E_RNA) where: Base-Base interactions energy: -70.630 where: short stacking energy: -36.194 Base-Backbone interact. energy: -1.033 local terms energy: -70.335365 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: 2.139 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: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -132.032572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.032572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.032572 (E_RNA) where: Base-Base interactions energy: -48.773 where: short stacking energy: -43.612 Base-Backbone interact. energy: -0.459 local terms energy: -82.801362 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -609.252142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.252142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.252142 (E_RNA) where: Base-Base interactions energy: -439.937 where: short stacking energy: -170.464 Base-Backbone interact. energy: -0.000 local terms energy: -169.391533 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -52.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -507.689421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.689421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.689421 (E_RNA) where: Base-Base interactions energy: -369.121 where: short stacking energy: -143.534 Base-Backbone interact. energy: -1.297 local terms energy: -137.270935 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -38.762 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: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -509.041358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.041358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.041358 (E_RNA) where: Base-Base interactions energy: -376.631 where: short stacking energy: -124.606 Base-Backbone interact. energy: -0.409 local terms energy: -132.001389 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -26.088 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -31.025 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: 1 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -453.718852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.718852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.718852 (E_RNA) where: Base-Base interactions energy: -312.662 where: short stacking energy: -121.415 Base-Backbone interact. energy: 0.102 local terms energy: -141.159266 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -30.715 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: 3 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -415.232865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.232865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.232865 (E_RNA) where: Base-Base interactions energy: -287.779 where: short stacking energy: -121.571 Base-Backbone interact. energy: -1.233 local terms energy: -126.221068 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -350.058357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.058357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.058357 (E_RNA) where: Base-Base interactions energy: -231.127 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.964 local terms energy: -117.968256 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -30.208 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: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -342.288278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.288278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.288278 (E_RNA) where: Base-Base interactions energy: -214.658 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.500 local terms energy: -127.130365 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -33.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -293.112999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.112999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.112999 (E_RNA) where: Base-Base interactions energy: -190.961 where: short stacking energy: -83.580 Base-Backbone interact. energy: -0.930 local terms energy: -101.221161 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -28.021 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -10.556 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: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -162.939355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.939355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.939355 (E_RNA) where: Base-Base interactions energy: -64.501 where: short stacking energy: -37.481 Base-Backbone interact. energy: -0.969 local terms energy: -97.468740 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -136.429286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.429286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.429286 (E_RNA) where: Base-Base interactions energy: -66.366 where: short stacking energy: -42.713 Base-Backbone interact. energy: -0.417 local terms energy: -69.645922 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -611.536238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.536238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.536238 (E_RNA) where: Base-Base interactions energy: -441.132 where: short stacking energy: -166.999 Base-Backbone interact. energy: -0.239 local terms energy: -170.164746 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -496.864803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.864803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.864803 (E_RNA) where: Base-Base interactions energy: -353.381 where: short stacking energy: -142.533 Base-Backbone interact. energy: -1.108 local terms energy: -142.375704 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -32.581 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -39.745 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: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -517.607537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.607537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.607537 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -136.817 Base-Backbone interact. energy: 3.965 local terms energy: -131.801496 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.348 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -35.570 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: 1 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -459.125895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.125895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.125895 (E_RNA) where: Base-Base interactions energy: -322.339 where: short stacking energy: -135.660 Base-Backbone interact. energy: 0.569 local terms energy: -137.355501 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -21.942 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -430.274524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.274524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.274524 (E_RNA) where: Base-Base interactions energy: -302.544 where: short stacking energy: -128.033 Base-Backbone interact. energy: -1.911 local terms energy: -125.819541 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -18.152 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: 6, replica: 4 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -326.245619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.245619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.245619 (E_RNA) where: Base-Base interactions energy: -225.464 where: short stacking energy: -92.285 Base-Backbone interact. energy: -1.373 local terms energy: -99.408618 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -21.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -356.564527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.564527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.564527 (E_RNA) where: Base-Base interactions energy: -228.400 where: short stacking energy: -102.725 Base-Backbone interact. energy: 1.551 local terms energy: -129.715326 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -306.057005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.057005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.057005 (E_RNA) where: Base-Base interactions energy: -198.860 where: short stacking energy: -90.740 Base-Backbone interact. energy: -0.468 local terms energy: -106.883482 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -14.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -153.460467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.460467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.460467 (E_RNA) where: Base-Base interactions energy: -67.598 where: short stacking energy: -57.239 Base-Backbone interact. energy: -0.155 local terms energy: -85.708250 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -128.941671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.941671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.941671 (E_RNA) where: Base-Base interactions energy: -54.485 where: short stacking energy: -45.039 Base-Backbone interact. energy: -0.546 local terms energy: -73.910163 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: 5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -597.053719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.053719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.053719 (E_RNA) where: Base-Base interactions energy: -436.536 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.001 local terms energy: -161.452616 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -502.921093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.921093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.921093 (E_RNA) where: Base-Base interactions energy: -345.025 where: short stacking energy: -144.508 Base-Backbone interact. energy: -2.310 local terms energy: -155.648328 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -30.711 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -505.224922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.224922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.224922 (E_RNA) where: Base-Base interactions energy: -366.996 where: short stacking energy: -131.622 Base-Backbone interact. energy: -0.502 local terms energy: -137.727371 where: bonds (distance) C4'-P energy: -30.272 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -32.119 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: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -431.820189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.820189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.820189 (E_RNA) where: Base-Base interactions energy: -306.278 where: short stacking energy: -128.853 Base-Backbone interact. energy: -0.223 local terms energy: -125.319626 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -421.234915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.234915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.234915 (E_RNA) where: Base-Base interactions energy: -292.792 where: short stacking energy: -116.070 Base-Backbone interact. energy: -0.673 local terms energy: -127.769704 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -30.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -362.293944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.293944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.293944 (E_RNA) where: Base-Base interactions energy: -245.375 where: short stacking energy: -102.805 Base-Backbone interact. energy: -0.323 local terms energy: -116.596249 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -24.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -274.367787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.367787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.367787 (E_RNA) where: Base-Base interactions energy: -166.537 where: short stacking energy: -93.364 Base-Backbone interact. energy: 0.924 local terms energy: -108.754676 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -19.659 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: 8, replica: 2 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -296.851388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.851388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.851388 (E_RNA) where: Base-Base interactions energy: -177.952 where: short stacking energy: -75.019 Base-Backbone interact. energy: -0.393 local terms energy: -118.505809 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -10.707 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: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -193.618215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.618215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.618215 (E_RNA) where: Base-Base interactions energy: -105.059 where: short stacking energy: -64.388 Base-Backbone interact. energy: 0.082 local terms energy: -88.641004 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -11.851 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -168.275637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.275637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.275637 (E_RNA) where: Base-Base interactions energy: -79.434 where: short stacking energy: -42.294 Base-Backbone interact. energy: -1.256 local terms energy: -87.586111 where: bonds (distance) C4'-P energy: -26.501 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -3.945 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -606.119380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.119380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.119380 (E_RNA) where: Base-Base interactions energy: -431.878 where: short stacking energy: -162.248 Base-Backbone interact. energy: -0.001 local terms energy: -174.969997 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -34.289 flat angles C4'-P-C4' energy: -31.798 flat angles P-C4'-P energy: -27.207 tors. eta vs tors. theta energy: -51.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -498.687038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.687038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.687038 (E_RNA) where: Base-Base interactions energy: -348.676 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.638 local terms energy: -149.373324 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -33.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -513.871466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.871466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.871466 (E_RNA) where: Base-Base interactions energy: -372.645 where: short stacking energy: -130.684 Base-Backbone interact. energy: -0.631 local terms energy: -140.595323 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -34.434 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -431.366265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.366265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.366265 (E_RNA) where: Base-Base interactions energy: -301.548 where: short stacking energy: -132.350 Base-Backbone interact. energy: 2.121 local terms energy: -131.938792 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -30.090 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -34.071 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: 1 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -393.533625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.533625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.533625 (E_RNA) where: Base-Base interactions energy: -260.738 where: short stacking energy: -113.345 Base-Backbone interact. energy: -0.087 local terms energy: -132.852089 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -362.068433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.068433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.068433 (E_RNA) where: Base-Base interactions energy: -238.828 where: short stacking energy: -117.673 Base-Backbone interact. energy: -0.327 local terms energy: -122.912567 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -34.028 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: 7, replica: 2 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -308.273611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.273611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.273611 (E_RNA) where: Base-Base interactions energy: -205.423 where: short stacking energy: -85.720 Base-Backbone interact. energy: -0.787 local terms energy: -102.283955 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -12.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -301.660991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.660991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.660991 (E_RNA) where: Base-Base interactions energy: -194.288 where: short stacking energy: -84.461 Base-Backbone interact. energy: -0.759 local terms energy: -107.854598 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -21.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -198.904993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.904993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.904993 (E_RNA) where: Base-Base interactions energy: -98.273 where: short stacking energy: -58.116 Base-Backbone interact. energy: -1.366 local terms energy: -99.341376 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -10.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -170.569855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.569855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.569855 (E_RNA) where: Base-Base interactions energy: -90.798 where: short stacking energy: -41.576 Base-Backbone interact. energy: 0.060 local terms energy: -79.831455 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -1.053 tors. eta vs tors. theta energy: -5.189 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: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -609.916221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.916221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.916221 (E_RNA) where: Base-Base interactions energy: -444.876 where: short stacking energy: -175.353 Base-Backbone interact. energy: -0.356 local terms energy: -166.186061 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -534.886266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.886266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.886266 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -137.243 Base-Backbone interact. energy: -0.826 local terms energy: -148.096044 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -30.254 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -482.557662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.557662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.557662 (E_RNA) where: Base-Base interactions energy: -345.917 where: short stacking energy: -142.521 Base-Backbone interact. energy: 2.811 local terms energy: -139.452145 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -28.024 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -421.138466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.138466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.138466 (E_RNA) where: Base-Base interactions energy: -280.557 where: short stacking energy: -133.353 Base-Backbone interact. energy: -0.288 local terms energy: -140.293490 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -37.273 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: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -432.282132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.282132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.282132 (E_RNA) where: Base-Base interactions energy: -299.363 where: short stacking energy: -131.817 Base-Backbone interact. energy: -1.512 local terms energy: -131.406822 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -35.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -367.782441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.782441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.782441 (E_RNA) where: Base-Base interactions energy: -256.723 where: short stacking energy: -107.279 Base-Backbone interact. energy: -0.747 local terms energy: -110.312394 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -320.234403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.234403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.234403 (E_RNA) where: Base-Base interactions energy: -208.243 where: short stacking energy: -89.725 Base-Backbone interact. energy: 0.081 local terms energy: -112.072507 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -320.678021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.678021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.678021 (E_RNA) where: Base-Base interactions energy: -212.719 where: short stacking energy: -91.955 Base-Backbone interact. energy: -0.743 local terms energy: -108.378307 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -32.576 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -18.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -205.308739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.308739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.308739 (E_RNA) where: Base-Base interactions energy: -121.747 where: short stacking energy: -63.596 Base-Backbone interact. energy: 3.063 local terms energy: -86.624885 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -10.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -125.430356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.430356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.430356 (E_RNA) where: Base-Base interactions energy: -42.712 where: short stacking energy: -40.712 Base-Backbone interact. energy: 1.360 local terms energy: -84.077973 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -10.357 tors. eta vs tors. theta energy: 1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -612.634527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.634527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.634527 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -173.603 Base-Backbone interact. energy: -0.000 local terms energy: -163.871559 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -33.480 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -51.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -521.945390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.945390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.945390 (E_RNA) where: Base-Base interactions energy: -392.649 where: short stacking energy: -140.346 Base-Backbone interact. energy: 0.233 local terms energy: -129.529010 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -34.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -494.312227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.312227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.312227 (E_RNA) where: Base-Base interactions energy: -345.239 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.948 local terms energy: -148.125369 where: bonds (distance) C4'-P energy: -28.539 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -22.865 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: 4, replica: 1 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -409.815114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.815114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.815114 (E_RNA) where: Base-Base interactions energy: -283.262 where: short stacking energy: -128.875 Base-Backbone interact. energy: -0.392 local terms energy: -126.161275 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -31.108 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: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -419.410396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.410396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.410396 (E_RNA) where: Base-Base interactions energy: -300.353 where: short stacking energy: -128.038 Base-Backbone interact. energy: -0.725 local terms energy: -118.331717 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -28.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -323.598554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.598554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.598554 (E_RNA) where: Base-Base interactions energy: -203.736 where: short stacking energy: -92.500 Base-Backbone interact. energy: -1.563 local terms energy: -118.300198 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -23.725 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: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -309.300927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.300927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.300927 (E_RNA) where: Base-Base interactions energy: -192.114 where: short stacking energy: -89.790 Base-Backbone interact. energy: -1.618 local terms energy: -115.569025 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -277.968184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.968184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.968184 (E_RNA) where: Base-Base interactions energy: -174.579 where: short stacking energy: -70.035 Base-Backbone interact. energy: -1.200 local terms energy: -102.189295 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -12.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -163.198121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.198121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.198121 (E_RNA) where: Base-Base interactions energy: -85.557 where: short stacking energy: -46.043 Base-Backbone interact. energy: -0.669 local terms energy: -76.972036 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: 4.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -145.942720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.942720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.942720 (E_RNA) where: Base-Base interactions energy: -60.429 where: short stacking energy: -47.847 Base-Backbone interact. energy: 1.308 local terms energy: -86.821111 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -19.257 flat angles P-C4'-P energy: -14.135 tors. eta vs tors. theta energy: -2.175 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: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -603.915556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.915556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.915556 (E_RNA) where: Base-Base interactions energy: -435.258 where: short stacking energy: -165.951 Base-Backbone interact. energy: -0.001 local terms energy: -168.656588 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -531.968908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.968908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.968908 (E_RNA) where: Base-Base interactions energy: -389.711 where: short stacking energy: -137.837 Base-Backbone interact. energy: 1.115 local terms energy: -143.373023 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -39.160 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: 217 Temperature: 1.000000 Total energy: -486.027184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.027184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.027184 (E_RNA) where: Base-Base interactions energy: -349.344 where: short stacking energy: -133.916 Base-Backbone interact. energy: -0.192 local terms energy: -138.832017 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.340 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -430.444682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.444682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.444682 (E_RNA) where: Base-Base interactions energy: -299.772 where: short stacking energy: -131.233 Base-Backbone interact. energy: 0.073 local terms energy: -130.745506 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -29.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -422.553619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.553619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.553619 (E_RNA) where: Base-Base interactions energy: -299.011 where: short stacking energy: -113.812 Base-Backbone interact. energy: -1.102 local terms energy: -122.440302 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -326.468821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.468821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.468821 (E_RNA) where: Base-Base interactions energy: -206.062 where: short stacking energy: -99.487 Base-Backbone interact. energy: -0.167 local terms energy: -120.239756 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -20.843 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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -303.106575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.106575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.106575 (E_RNA) where: Base-Base interactions energy: -193.010 where: short stacking energy: -95.702 Base-Backbone interact. energy: 1.111 local terms energy: -111.207307 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -17.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -189.130158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.130158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.130158 (E_RNA) where: Base-Base interactions energy: -87.380 where: short stacking energy: -59.678 Base-Backbone interact. energy: -0.111 local terms energy: -101.638785 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -10.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -126.954592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.954592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.954592 (E_RNA) where: Base-Base interactions energy: -44.887 where: short stacking energy: -34.272 Base-Backbone interact. energy: -0.461 local terms energy: -81.606796 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: 4.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -122.039463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.039463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.039463 (E_RNA) where: Base-Base interactions energy: -51.551 where: short stacking energy: -49.100 Base-Backbone interact. energy: 0.077 local terms energy: -70.565329 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -10.677 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: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -607.403092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.403092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.403092 (E_RNA) where: Base-Base interactions energy: -433.186 where: short stacking energy: -158.753 Base-Backbone interact. energy: -0.002 local terms energy: -174.215692 where: bonds (distance) C4'-P energy: -32.727 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -52.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -529.512785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.512785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.512785 (E_RNA) where: Base-Base interactions energy: -389.383 where: short stacking energy: -135.501 Base-Backbone interact. energy: 5.188 local terms energy: -145.318335 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -491.508014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.508014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.508014 (E_RNA) where: Base-Base interactions energy: -349.761 where: short stacking energy: -137.005 Base-Backbone interact. energy: 0.080 local terms energy: -142.915130 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -31.694 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -41.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -398.346068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.346068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.346068 (E_RNA) where: Base-Base interactions energy: -274.770 where: short stacking energy: -126.594 Base-Backbone interact. energy: -0.884 local terms energy: -122.691936 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -29.617 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -24.568 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: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -443.539092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.539092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.539092 (E_RNA) where: Base-Base interactions energy: -303.130 where: short stacking energy: -129.861 Base-Backbone interact. energy: -1.006 local terms energy: -139.568643 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -348.023063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.023063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.023063 (E_RNA) where: Base-Base interactions energy: -230.779 where: short stacking energy: -103.063 Base-Backbone interact. energy: -0.244 local terms energy: -116.999685 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -21.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -283.759494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.759494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.759494 (E_RNA) where: Base-Base interactions energy: -176.631 where: short stacking energy: -87.496 Base-Backbone interact. energy: -0.199 local terms energy: -107.192624 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -24.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -188.273158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.273158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.273158 (E_RNA) where: Base-Base interactions energy: -101.088 where: short stacking energy: -65.118 Base-Backbone interact. energy: 0.301 local terms energy: -87.486034 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -4.564 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: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -190.029410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.029410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.029410 (E_RNA) where: Base-Base interactions energy: -90.702 where: short stacking energy: -54.004 Base-Backbone interact. energy: 1.335 local terms energy: -100.662718 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -6.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -130.603145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.603145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.603145 (E_RNA) where: Base-Base interactions energy: -52.911 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.531 local terms energy: -77.161100 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: 3.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -612.396573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.396573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.396573 (E_RNA) where: Base-Base interactions energy: -445.110 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.000 local terms energy: -167.285947 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -25.791 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -528.190582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.190582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.190582 (E_RNA) where: Base-Base interactions energy: -374.200 where: short stacking energy: -132.128 Base-Backbone interact. energy: 0.412 local terms energy: -154.402157 where: bonds (distance) C4'-P energy: -32.611 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -23.322 tors. eta vs tors. theta energy: -36.987 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: 5 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -488.564753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.564753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.564753 (E_RNA) where: Base-Base interactions energy: -329.393 where: short stacking energy: -132.464 Base-Backbone interact. energy: -0.107 local terms energy: -159.298553 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -42.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -416.028210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.028210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.028210 (E_RNA) where: Base-Base interactions energy: -290.417 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.544 local terms energy: -125.067121 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -26.953 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: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -373.882877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.882877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.882877 (E_RNA) where: Base-Base interactions energy: -248.379 where: short stacking energy: -110.122 Base-Backbone interact. energy: -0.606 local terms energy: -124.898464 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -24.688 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: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -322.524505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.524505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.524505 (E_RNA) where: Base-Base interactions energy: -201.972 where: short stacking energy: -96.526 Base-Backbone interact. energy: -0.430 local terms energy: -120.122428 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -278.474950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.474950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.474950 (E_RNA) where: Base-Base interactions energy: -177.910 where: short stacking energy: -84.257 Base-Backbone interact. energy: -0.389 local terms energy: -100.175768 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -23.433 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -202.507737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.507737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.507737 (E_RNA) where: Base-Base interactions energy: -104.157 where: short stacking energy: -54.538 Base-Backbone interact. energy: 0.665 local terms energy: -99.014893 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -9.441 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: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -197.895529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.895529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.895529 (E_RNA) where: Base-Base interactions energy: -105.394 where: short stacking energy: -49.771 Base-Backbone interact. energy: -0.527 local terms energy: -91.974431 where: bonds (distance) C4'-P energy: -27.638 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -136.895827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.895827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.895827 (E_RNA) where: Base-Base interactions energy: -63.052 where: short stacking energy: -56.293 Base-Backbone interact. energy: 0.173 local terms energy: -74.505829 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -6.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -608.451835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.451835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.451835 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -165.696 Base-Backbone interact. energy: -0.002 local terms energy: -171.727628 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -525.816528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.816528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.816528 (E_RNA) where: Base-Base interactions energy: -388.911 where: short stacking energy: -141.019 Base-Backbone interact. energy: 5.408 local terms energy: -142.313342 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -494.413622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.413622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.413622 (E_RNA) where: Base-Base interactions energy: -344.795 where: short stacking energy: -147.554 Base-Backbone interact. energy: 0.679 local terms energy: -151.713261 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -418.957190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.957190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.957190 (E_RNA) where: Base-Base interactions energy: -287.549 where: short stacking energy: -128.840 Base-Backbone interact. energy: -0.012 local terms energy: -131.396114 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -29.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -408.886596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.886596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.886596 (E_RNA) where: Base-Base interactions energy: -277.370 where: short stacking energy: -132.627 Base-Backbone interact. energy: -0.262 local terms energy: -131.254344 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -330.702710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.702710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.702710 (E_RNA) where: Base-Base interactions energy: -230.377 where: short stacking energy: -96.715 Base-Backbone interact. energy: 0.064 local terms energy: -100.389541 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -318.371999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.371999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.371999 (E_RNA) where: Base-Base interactions energy: -204.932 where: short stacking energy: -94.522 Base-Backbone interact. energy: 1.908 local terms energy: -115.909751 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -24.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -193.360407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.360407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.360407 (E_RNA) where: Base-Base interactions energy: -96.940 where: short stacking energy: -58.961 Base-Backbone interact. energy: -0.587 local terms energy: -95.833001 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -4.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -183.008907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.008907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.008907 (E_RNA) where: Base-Base interactions energy: -84.254 where: short stacking energy: -46.187 Base-Backbone interact. energy: -0.832 local terms energy: -97.922797 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: 0.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -146.524291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.524291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.524291 (E_RNA) where: Base-Base interactions energy: -61.691 where: short stacking energy: -43.208 Base-Backbone interact. energy: 2.525 local terms energy: -87.358823 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -6.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -604.022683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.022683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.022683 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.082 local terms energy: -165.407204 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -25.786 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: 2, replica: 8 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -523.077101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.077101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.077101 (E_RNA) where: Base-Base interactions energy: -391.220 where: short stacking energy: -135.824 Base-Backbone interact. energy: 5.487 local terms energy: -137.344551 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -34.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -480.557879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.557879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.557879 (E_RNA) where: Base-Base interactions energy: -347.012 where: short stacking energy: -136.474 Base-Backbone interact. energy: -0.808 local terms energy: -134.323702 where: bonds (distance) C4'-P energy: -25.991 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -410.814600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.814600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.814600 (E_RNA) where: Base-Base interactions energy: -284.550 where: short stacking energy: -121.906 Base-Backbone interact. energy: 1.596 local terms energy: -127.860561 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -29.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -398.416040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.416040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.416040 (E_RNA) where: Base-Base interactions energy: -268.412 where: short stacking energy: -127.103 Base-Backbone interact. energy: -0.375 local terms energy: -129.628603 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -33.454 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: 10 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -319.979647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.979647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.979647 (E_RNA) where: Base-Base interactions energy: -202.400 where: short stacking energy: -95.536 Base-Backbone interact. energy: 2.093 local terms energy: -119.672735 where: bonds (distance) C4'-P energy: -27.520 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -16.204 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: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -312.145855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.145855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.145855 (E_RNA) where: Base-Base interactions energy: -200.513 where: short stacking energy: -98.448 Base-Backbone interact. energy: 1.605 local terms energy: -113.237993 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -23.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -195.513025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.513025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.513025 (E_RNA) where: Base-Base interactions energy: -100.734 where: short stacking energy: -53.001 Base-Backbone interact. energy: -2.152 local terms energy: -92.627338 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -3.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -145.736639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.736639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.736639 (E_RNA) where: Base-Base interactions energy: -59.107 where: short stacking energy: -54.562 Base-Backbone interact. energy: 1.306 local terms energy: -87.936015 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: 1.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -125.525920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.525920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.525920 (E_RNA) where: Base-Base interactions energy: -49.552 where: short stacking energy: -43.100 Base-Backbone interact. energy: -1.796 local terms energy: -74.178575 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -8.683 tors. eta vs tors. theta energy: 5.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -600.906015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.906015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.906015 (E_RNA) where: Base-Base interactions energy: -431.983 where: short stacking energy: -162.758 Base-Backbone interact. energy: -0.001 local terms energy: -168.921973 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -53.065 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -513.096938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.096938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.096938 (E_RNA) where: Base-Base interactions energy: -378.568 where: short stacking energy: -145.021 Base-Backbone interact. energy: 1.215 local terms energy: -135.744217 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -17.888 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -417.732471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.732471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.732471 (E_RNA) where: Base-Base interactions energy: -282.324 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.372 local terms energy: -135.036118 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.142 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -469.095048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.095048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.095048 (E_RNA) where: Base-Base interactions energy: -320.355 where: short stacking energy: -130.409 Base-Backbone interact. energy: -1.225 local terms energy: -149.285297 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -25.108 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -417.063411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.063411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.063411 (E_RNA) where: Base-Base interactions energy: -293.514 where: short stacking energy: -121.189 Base-Backbone interact. energy: -1.224 local terms energy: -122.325350 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -328.375445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.375445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.375445 (E_RNA) where: Base-Base interactions energy: -216.227 where: short stacking energy: -94.940 Base-Backbone interact. energy: -0.282 local terms energy: -111.865683 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -17.387 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: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -330.974678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.974678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.974678 (E_RNA) where: Base-Base interactions energy: -222.081 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.665 local terms energy: -108.806436 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -16.959 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -19.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -193.446366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.446366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.446366 (E_RNA) where: Base-Base interactions energy: -111.864 where: short stacking energy: -61.123 Base-Backbone interact. energy: -0.125 local terms energy: -81.457630 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -6.098 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: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -171.885579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.885579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.885579 (E_RNA) where: Base-Base interactions energy: -72.511 where: short stacking energy: -48.517 Base-Backbone interact. energy: 1.180 local terms energy: -100.553780 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -130.563894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.563894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.563894 (E_RNA) where: Base-Base interactions energy: -45.148 where: short stacking energy: -39.407 Base-Backbone interact. energy: -0.488 local terms energy: -84.927877 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -12.295 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: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -594.081624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.081624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.081624 (E_RNA) where: Base-Base interactions energy: -422.603 where: short stacking energy: -161.894 Base-Backbone interact. energy: -0.001 local terms energy: -171.478173 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -515.833544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.833544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.833544 (E_RNA) where: Base-Base interactions energy: -387.914 where: short stacking energy: -141.335 Base-Backbone interact. energy: 7.820 local terms energy: -135.739656 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -446.152798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.152798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.152798 (E_RNA) where: Base-Base interactions energy: -311.120 where: short stacking energy: -128.603 Base-Backbone interact. energy: -1.308 local terms energy: -133.724492 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -422.068479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.068479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.068479 (E_RNA) where: Base-Base interactions energy: -290.993 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.131 local terms energy: -130.943872 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -465.740294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.740294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.740294 (E_RNA) where: Base-Base interactions energy: -334.844 where: short stacking energy: -138.988 Base-Backbone interact. energy: -0.332 local terms energy: -133.217149 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -39.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -350.717467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.717467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.717467 (E_RNA) where: Base-Base interactions energy: -222.370 where: short stacking energy: -96.790 Base-Backbone interact. energy: -0.297 local terms energy: -128.050579 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -19.643 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: 7, replica: 2 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -311.181455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.181455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.181455 (E_RNA) where: Base-Base interactions energy: -210.842 where: short stacking energy: -88.340 Base-Backbone interact. energy: -0.636 local terms energy: -99.703485 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -174.645343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.645343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.645343 (E_RNA) where: Base-Base interactions energy: -86.835 where: short stacking energy: -56.902 Base-Backbone interact. energy: 0.557 local terms energy: -89.846072 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.479 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -199.619104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.619104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.619104 (E_RNA) where: Base-Base interactions energy: -110.120 where: short stacking energy: -58.549 Base-Backbone interact. energy: -0.388 local terms energy: -89.110661 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -5.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -125.541734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.541734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.541734 (E_RNA) where: Base-Base interactions energy: -36.053 where: short stacking energy: -33.424 Base-Backbone interact. energy: -0.504 local terms energy: -88.984595 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: 3.893 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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -599.234507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.234507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.234507 (E_RNA) where: Base-Base interactions energy: -436.886 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.006 local terms energy: -162.342534 where: bonds (distance) C4'-P energy: -28.681 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -23.019 tors. eta vs tors. theta energy: -47.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -522.233929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.233929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.233929 (E_RNA) where: Base-Base interactions energy: -395.816 where: short stacking energy: -134.937 Base-Backbone interact. energy: 0.801 local terms energy: -127.219038 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -35.608 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -457.176283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.176283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176283 (E_RNA) where: Base-Base interactions energy: -321.855 where: short stacking energy: -116.936 Base-Backbone interact. energy: 0.234 local terms energy: -135.555829 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -21.164 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: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -446.048637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.048637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.048637 (E_RNA) where: Base-Base interactions energy: -304.943 where: short stacking energy: -127.743 Base-Backbone interact. energy: -3.465 local terms energy: -137.640971 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -469.016337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.016337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.016337 (E_RNA) where: Base-Base interactions energy: -320.377 where: short stacking energy: -123.154 Base-Backbone interact. energy: -0.112 local terms energy: -150.177077 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -33.537 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -25.609 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.650 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -356.490971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.490971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.490971 (E_RNA) where: Base-Base interactions energy: -231.208 where: short stacking energy: -102.971 Base-Backbone interact. energy: -0.542 local terms energy: -124.740896 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -21.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -285.932480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.932480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.932480 (E_RNA) where: Base-Base interactions energy: -173.562 where: short stacking energy: -79.574 Base-Backbone interact. energy: -0.845 local terms energy: -111.525355 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -13.769 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -181.727952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.727952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.727952 (E_RNA) where: Base-Base interactions energy: -84.373 where: short stacking energy: -53.293 Base-Backbone interact. energy: -0.175 local terms energy: -97.721549 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -24.536 tors. eta vs tors. theta energy: 4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -152.641570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.641570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.641570 (E_RNA) where: Base-Base interactions energy: -47.309 where: short stacking energy: -47.316 Base-Backbone interact. energy: -0.263 local terms energy: -105.070264 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -26.819 flat angles P-C4'-P energy: -13.881 tors. eta vs tors. theta energy: -7.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -177.426367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.426367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.426367 (E_RNA) where: Base-Base interactions energy: -86.653 where: short stacking energy: -51.089 Base-Backbone interact. energy: -0.266 local terms energy: -90.506405 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -607.771796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.771796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.771796 (E_RNA) where: Base-Base interactions energy: -438.863 where: short stacking energy: -165.284 Base-Backbone interact. energy: -0.000 local terms energy: -168.908252 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -525.624091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.624091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.624091 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -132.966 Base-Backbone interact. energy: 5.177 local terms energy: -137.691427 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -461.603937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.603937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.603937 (E_RNA) where: Base-Base interactions energy: -325.411 where: short stacking energy: -137.330 Base-Backbone interact. energy: 0.700 local terms energy: -136.939422 where: bonds (distance) C4'-P energy: -30.994 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -18.419 tors. eta vs tors. theta energy: -30.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -483.153059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.153059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.153059 (E_RNA) where: Base-Base interactions energy: -347.198 where: short stacking energy: -145.375 Base-Backbone interact. energy: 2.036 local terms energy: -139.714845 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -26.703 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: 1.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -431.811984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.811984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.811984 (E_RNA) where: Base-Base interactions energy: -297.116 where: short stacking energy: -121.418 Base-Backbone interact. energy: -0.108 local terms energy: -134.587937 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -16.749 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -384.897809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.897809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.897809 (E_RNA) where: Base-Base interactions energy: -265.669 where: short stacking energy: -112.935 Base-Backbone interact. energy: 0.846 local terms energy: -120.970843 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -321.848487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.848487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.848487 (E_RNA) where: Base-Base interactions energy: -203.026 where: short stacking energy: -88.860 Base-Backbone interact. energy: 1.302 local terms energy: -120.124436 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -16.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -148.767966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.767966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.767966 (E_RNA) where: Base-Base interactions energy: -52.647 where: short stacking energy: -40.816 Base-Backbone interact. energy: -0.375 local terms energy: -95.746526 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: 5.413 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: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -251.881156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.881156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.881156 (E_RNA) where: Base-Base interactions energy: -151.198 where: short stacking energy: -70.034 Base-Backbone interact. energy: -1.280 local terms energy: -99.403143 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -0.852 tors. eta vs tors. theta energy: -8.178 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: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -177.707716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.707716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.707716 (E_RNA) where: Base-Base interactions energy: -81.009 where: short stacking energy: -45.356 Base-Backbone interact. energy: 0.184 local terms energy: -96.882329 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: 1.636 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: 6 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -607.016693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.016693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.016693 (E_RNA) where: Base-Base interactions energy: -442.001 where: short stacking energy: -169.984 Base-Backbone interact. energy: -0.002 local terms energy: -165.013530 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -35.602 flat angles P-C4'-P energy: -22.536 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: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -526.110934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.110934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.110934 (E_RNA) where: Base-Base interactions energy: -383.163 where: short stacking energy: -131.189 Base-Backbone interact. energy: -0.760 local terms energy: -142.188083 where: bonds (distance) C4'-P energy: -29.413 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -18.245 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -488.888195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.888195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.888195 (E_RNA) where: Base-Base interactions energy: -332.008 where: short stacking energy: -144.454 Base-Backbone interact. energy: 0.916 local terms energy: -158.406653 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -472.991429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.991429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.991429 (E_RNA) where: Base-Base interactions energy: -338.742 where: short stacking energy: -130.684 Base-Backbone interact. energy: 1.316 local terms energy: -135.909227 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.727 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -447.259159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.259159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.259159 (E_RNA) where: Base-Base interactions energy: -311.123 where: short stacking energy: -128.230 Base-Backbone interact. energy: -0.038 local terms energy: -136.097946 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -398.781231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.781231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.781231 (E_RNA) where: Base-Base interactions energy: -282.023 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.142 local terms energy: -116.616541 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -27.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -340.528993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.528993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.528993 (E_RNA) where: Base-Base interactions energy: -222.446 where: short stacking energy: -94.449 Base-Backbone interact. energy: -1.454 local terms energy: -116.628794 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -146.457784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.457784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.457784 (E_RNA) where: Base-Base interactions energy: -63.209 where: short stacking energy: -43.765 Base-Backbone interact. energy: -0.582 local terms energy: -82.666390 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: 5.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -268.482790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.482790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.482790 (E_RNA) where: Base-Base interactions energy: -179.776 where: short stacking energy: -78.258 Base-Backbone interact. energy: -0.690 local terms energy: -89.282751 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -8.875 tors. eta vs tors. theta energy: -10.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -144.899453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.899453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.899453 (E_RNA) where: Base-Base interactions energy: -65.832 where: short stacking energy: -40.197 Base-Backbone interact. energy: -1.000 local terms energy: -78.067352 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: 2.095 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: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -601.290591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.290591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.290591 (E_RNA) where: Base-Base interactions energy: -437.217 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -164.072061 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -33.628 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -50.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -530.092193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.092193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.092193 (E_RNA) where: Base-Base interactions energy: -388.472 where: short stacking energy: -132.244 Base-Backbone interact. energy: -0.369 local terms energy: -141.251001 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -27.188 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -483.656499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.656499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.656499 (E_RNA) where: Base-Base interactions energy: -339.304 where: short stacking energy: -128.861 Base-Backbone interact. energy: -0.497 local terms energy: -145.320250 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -29.153 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -466.068894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.068894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.068894 (E_RNA) where: Base-Base interactions energy: -327.964 where: short stacking energy: -123.323 Base-Backbone interact. energy: 1.043 local terms energy: -139.381683 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -30.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -459.025449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.025449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.025449 (E_RNA) where: Base-Base interactions energy: -323.818 where: short stacking energy: -135.425 Base-Backbone interact. energy: -0.398 local terms energy: -134.809126 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -39.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -432.981177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.981177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.981177 (E_RNA) where: Base-Base interactions energy: -301.478 where: short stacking energy: -137.229 Base-Backbone interact. energy: -0.290 local terms energy: -131.212594 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -344.626927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.626927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.626927 (E_RNA) where: Base-Base interactions energy: -222.673 where: short stacking energy: -99.187 Base-Backbone interact. energy: -0.785 local terms energy: -121.309508 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -287.024539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.024539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.024539 (E_RNA) where: Base-Base interactions energy: -185.941 where: short stacking energy: -84.430 Base-Backbone interact. energy: -1.074 local terms energy: -100.009196 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -146.395756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.395756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.395756 (E_RNA) where: Base-Base interactions energy: -58.274 where: short stacking energy: -44.173 Base-Backbone interact. energy: -1.478 local terms energy: -86.643503 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -26.110 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -3.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -120.613327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.613327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.613327 (E_RNA) where: Base-Base interactions energy: -38.495 where: short stacking energy: -34.476 Base-Backbone interact. energy: -0.477 local terms energy: -81.641318 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: 2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -602.662784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.662784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.662784 (E_RNA) where: Base-Base interactions energy: -443.348 where: short stacking energy: -170.124 Base-Backbone interact. energy: -0.006 local terms energy: -159.307942 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -49.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -528.041981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041981 (E_RNA) where: Base-Base interactions energy: -390.180 where: short stacking energy: -140.518 Base-Backbone interact. energy: 1.556 local terms energy: -139.419581 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -473.514781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.514781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.514781 (E_RNA) where: Base-Base interactions energy: -339.950 where: short stacking energy: -122.923 Base-Backbone interact. energy: -0.976 local terms energy: -132.588979 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -36.676 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: 228 Temperature: 1.050000 Total energy: -474.915726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.915726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.915726 (E_RNA) where: Base-Base interactions energy: -338.057 where: short stacking energy: -138.040 Base-Backbone interact. energy: -1.628 local terms energy: -136.852951 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.622 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -485.186108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.186108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.186108 (E_RNA) where: Base-Base interactions energy: -341.743 where: short stacking energy: -138.461 Base-Backbone interact. energy: -0.014 local terms energy: -144.482497 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -418.736701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.736701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.736701 (E_RNA) where: Base-Base interactions energy: -294.889 where: short stacking energy: -120.477 Base-Backbone interact. energy: 0.392 local terms energy: -124.239725 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -336.062938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.062938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.062938 (E_RNA) where: Base-Base interactions energy: -230.802 where: short stacking energy: -98.272 Base-Backbone interact. energy: -0.109 local terms energy: -105.152643 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -24.982 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -306.438397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.438397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.438397 (E_RNA) where: Base-Base interactions energy: -202.609 where: short stacking energy: -90.332 Base-Backbone interact. energy: -0.228 local terms energy: -103.601451 where: bonds (distance) C4'-P energy: -23.181 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -143.383594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.383594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.383594 (E_RNA) where: Base-Base interactions energy: -50.021 where: short stacking energy: -42.248 Base-Backbone interact. energy: -1.146 local terms energy: -92.215802 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -15.420 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: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -127.718675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.718675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.718675 (E_RNA) where: Base-Base interactions energy: -56.478 where: short stacking energy: -50.059 Base-Backbone interact. energy: -0.493 local terms energy: -70.747245 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -12.644 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -604.386598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.386598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.386598 (E_RNA) where: Base-Base interactions energy: -441.621 where: short stacking energy: -172.553 Base-Backbone interact. energy: -0.290 local terms energy: -162.474866 where: bonds (distance) C4'-P energy: -30.391 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -49.658 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: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -513.836453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.836453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.836453 (E_RNA) where: Base-Base interactions energy: -376.293 where: short stacking energy: -128.880 Base-Backbone interact. energy: 6.780 local terms energy: -144.323404 where: bonds (distance) C4'-P energy: -32.447 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -34.128 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: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -467.526702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.526702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.526702 (E_RNA) where: Base-Base interactions energy: -328.020 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.820 local terms energy: -138.696385 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -30.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -484.846246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.846246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.846246 (E_RNA) where: Base-Base interactions energy: -332.347 where: short stacking energy: -133.925 Base-Backbone interact. energy: -1.784 local terms energy: -150.715508 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -21.089 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -482.354265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.354265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.354265 (E_RNA) where: Base-Base interactions energy: -348.359 where: short stacking energy: -129.499 Base-Backbone interact. energy: -0.529 local terms energy: -133.467086 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -34.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -406.872362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.872362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.872362 (E_RNA) where: Base-Base interactions energy: -281.188 where: short stacking energy: -125.832 Base-Backbone interact. energy: 0.448 local terms energy: -126.132174 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -28.720 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -368.891491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.891491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.891491 (E_RNA) where: Base-Base interactions energy: -235.151 where: short stacking energy: -109.229 Base-Backbone interact. energy: -0.211 local terms energy: -133.529291 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -32.244 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -31.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -322.704574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.704574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.704574 (E_RNA) where: Base-Base interactions energy: -226.794 where: short stacking energy: -93.003 Base-Backbone interact. energy: -1.113 local terms energy: -94.798077 where: bonds (distance) C4'-P energy: -10.992 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -14.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -153.125295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.125295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.125295 (E_RNA) where: Base-Base interactions energy: -56.909 where: short stacking energy: -52.525 Base-Backbone interact. energy: -0.634 local terms energy: -95.957462 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -28.963 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -124.889065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.889065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.889065 (E_RNA) where: Base-Base interactions energy: -33.193 where: short stacking energy: -32.378 Base-Backbone interact. energy: -0.573 local terms energy: -91.122697 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: 5.826 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: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -609.533360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.533360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.533360 (E_RNA) where: Base-Base interactions energy: -441.544 where: short stacking energy: -169.564 Base-Backbone interact. energy: -0.239 local terms energy: -167.750629 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -32.637 flat angles P-C4'-P energy: -24.334 tors. eta vs tors. theta energy: -49.771 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: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -513.900061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.900061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900061 (E_RNA) where: Base-Base interactions energy: -379.123 where: short stacking energy: -137.370 Base-Backbone interact. energy: -1.818 local terms energy: -132.959565 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -29.380 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -36.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -483.861040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.861040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.861040 (E_RNA) where: Base-Base interactions energy: -346.916 where: short stacking energy: -138.663 Base-Backbone interact. energy: 0.475 local terms energy: -138.485953 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.065 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -453.365835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.365835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.365835 (E_RNA) where: Base-Base interactions energy: -321.987 where: short stacking energy: -133.246 Base-Backbone interact. energy: -0.851 local terms energy: -132.464623 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -32.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.937 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -487.485850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.485850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.485850 (E_RNA) where: Base-Base interactions energy: -359.790 where: short stacking energy: -136.375 Base-Backbone interact. energy: -0.254 local terms energy: -127.442355 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -40.162 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: 230 Temperature: 1.150000 Total energy: -370.048193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.048193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.048193 (E_RNA) where: Base-Base interactions energy: -232.447 where: short stacking energy: -106.559 Base-Backbone interact. energy: -0.069 local terms energy: -137.532495 where: bonds (distance) C4'-P energy: -29.228 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.741 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -363.808754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.808754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.808754 (E_RNA) where: Base-Base interactions energy: -231.472 where: short stacking energy: -106.863 Base-Backbone interact. energy: -0.427 local terms energy: -132.210275 where: bonds (distance) C4'-P energy: -26.574 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -311.777100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.777100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.777100 (E_RNA) where: Base-Base interactions energy: -201.793 where: short stacking energy: -89.845 Base-Backbone interact. energy: -0.890 local terms energy: -109.094449 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -21.632 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -20.355 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: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -143.714849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.714849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.714849 (E_RNA) where: Base-Base interactions energy: -48.025 where: short stacking energy: -47.879 Base-Backbone interact. energy: -0.411 local terms energy: -95.279326 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -144.237914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.237914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.237914 (E_RNA) where: Base-Base interactions energy: -63.146 where: short stacking energy: -34.043 Base-Backbone interact. energy: 0.301 local terms energy: -81.575995 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -14.938 tors. eta vs tors. theta energy: 6.021 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -604.803425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.803425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.803425 (E_RNA) where: Base-Base interactions energy: -437.131 where: short stacking energy: -168.622 Base-Backbone interact. energy: -0.001 local terms energy: -167.671616 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -34.226 flat angles C4'-P-C4' energy: -33.815 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -514.260168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.260168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.260168 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -135.545 Base-Backbone interact. energy: 2.162 local terms energy: -137.494797 where: bonds (distance) C4'-P energy: -29.024 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -32.421 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: 5 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -484.387178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.387178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.387178 (E_RNA) where: Base-Base interactions energy: -335.606 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.853 local terms energy: -148.371885 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -23.464 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -502.792142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.792142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.792142 (E_RNA) where: Base-Base interactions energy: -365.427 where: short stacking energy: -147.439 Base-Backbone interact. energy: -0.481 local terms energy: -137.205739 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -454.918856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.918856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.918856 (E_RNA) where: Base-Base interactions energy: -306.403 where: short stacking energy: -120.877 Base-Backbone interact. energy: -0.584 local terms energy: -149.323707 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -32.502 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.392 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -368.868648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.868648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.868648 (E_RNA) where: Base-Base interactions energy: -245.995 where: short stacking energy: -102.303 Base-Backbone interact. energy: -0.203 local terms energy: -122.670819 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -24.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -345.294846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.294846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.294846 (E_RNA) where: Base-Base interactions energy: -229.932 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.160 local terms energy: -116.442407 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -26.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.240 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -306.475319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.475319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.475319 (E_RNA) where: Base-Base interactions energy: -210.453 where: short stacking energy: -85.542 Base-Backbone interact. energy: 0.732 local terms energy: -96.754883 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -16.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -148.211887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.211887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.211887 (E_RNA) where: Base-Base interactions energy: -50.972 where: short stacking energy: -37.848 Base-Backbone interact. energy: 0.560 local terms energy: -97.799988 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -6.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -130.390705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.390705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.390705 (E_RNA) where: Base-Base interactions energy: -45.087 where: short stacking energy: -44.711 Base-Backbone interact. energy: 0.413 local terms energy: -85.717036 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -597.233554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.233554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.233554 (E_RNA) where: Base-Base interactions energy: -429.604 where: short stacking energy: -164.783 Base-Backbone interact. energy: -0.289 local terms energy: -167.340042 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -25.015 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -512.961046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.961046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.961046 (E_RNA) where: Base-Base interactions energy: -367.484 where: short stacking energy: -135.703 Base-Backbone interact. energy: 1.310 local terms energy: -146.787229 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -31.732 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -514.406825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.406825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.406825 (E_RNA) where: Base-Base interactions energy: -365.899 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.147 local terms energy: -148.360382 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -39.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -459.543568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.543568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.543568 (E_RNA) where: Base-Base interactions energy: -307.357 where: short stacking energy: -130.738 Base-Backbone interact. energy: -1.017 local terms energy: -151.454763 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -31.278 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -36.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -405.527649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.527649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.527649 (E_RNA) where: Base-Base interactions energy: -281.711 where: short stacking energy: -116.916 Base-Backbone interact. energy: 0.766 local terms energy: -127.483915 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -32.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.901 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -392.201921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.201921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.201921 (E_RNA) where: Base-Base interactions energy: -267.902 where: short stacking energy: -115.363 Base-Backbone interact. energy: -0.903 local terms energy: -123.396388 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -31.204 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: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -355.806200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.806200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.806200 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.063 local terms energy: -115.872849 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -16.513 tors. eta vs tors. theta energy: -24.462 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: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -265.313399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.313399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.313399 (E_RNA) where: Base-Base interactions energy: -164.110 where: short stacking energy: -70.601 Base-Backbone interact. energy: -0.870 local terms energy: -100.965677 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -12.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -139.076573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.076573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.076573 (E_RNA) where: Base-Base interactions energy: -54.168 where: short stacking energy: -39.141 Base-Backbone interact. energy: 0.893 local terms energy: -87.868551 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -32.610 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -13.342 tors. eta vs tors. theta energy: -1.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -130.203593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.203593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.203593 (E_RNA) where: Base-Base interactions energy: -46.325 where: short stacking energy: -38.613 Base-Backbone interact. energy: 1.401 local terms energy: -86.313763 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -597.383615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.383615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.383615 (E_RNA) where: Base-Base interactions energy: -437.284 where: short stacking energy: -163.011 Base-Backbone interact. energy: -0.001 local terms energy: -160.098814 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -531.519314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.519314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.519314 (E_RNA) where: Base-Base interactions energy: -371.637 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.218 local terms energy: -159.664082 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -31.378 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -47.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -500.620665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.620665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.620665 (E_RNA) where: Base-Base interactions energy: -382.746 where: short stacking energy: -131.648 Base-Backbone interact. energy: -0.724 local terms energy: -117.150824 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -16.702 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: 4, replica: 5 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -454.551681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.551681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.551681 (E_RNA) where: Base-Base interactions energy: -315.232 where: short stacking energy: -134.417 Base-Backbone interact. energy: 1.669 local terms energy: -140.989054 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -38.285 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -392.724460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.724460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.724460 (E_RNA) where: Base-Base interactions energy: -256.935 where: short stacking energy: -99.424 Base-Backbone interact. energy: -0.258 local terms energy: -136.116087 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -358.044395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.044395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.044395 (E_RNA) where: Base-Base interactions energy: -237.862 where: short stacking energy: -94.175 Base-Backbone interact. energy: -0.102 local terms energy: -120.080503 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -33.744 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -367.621569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.621569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.621569 (E_RNA) where: Base-Base interactions energy: -241.774 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.276 local terms energy: -125.571925 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -23.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -296.204258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.204258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.204258 (E_RNA) where: Base-Base interactions energy: -193.341 where: short stacking energy: -78.091 Base-Backbone interact. energy: -1.256 local terms energy: -101.606927 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: -9.359 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: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -149.807066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.807066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.807066 (E_RNA) where: Base-Base interactions energy: -65.075 where: short stacking energy: -61.243 Base-Backbone interact. energy: 0.771 local terms energy: -85.502267 where: bonds (distance) C4'-P energy: -16.099 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -10.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -130.803893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.803893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.803893 (E_RNA) where: Base-Base interactions energy: -53.697 where: short stacking energy: -34.677 Base-Backbone interact. energy: -1.228 local terms energy: -75.879492 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -5.456 tors. eta vs tors. theta energy: 1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -599.490526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.490526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.490526 (E_RNA) where: Base-Base interactions energy: -433.154 where: short stacking energy: -162.023 Base-Backbone interact. energy: -0.238 local terms energy: -166.098383 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -30.057 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -22.377 tors. eta vs tors. theta energy: -50.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -545.483686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.483686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.483686 (E_RNA) where: Base-Base interactions energy: -379.076 where: short stacking energy: -158.946 Base-Backbone interact. energy: -0.096 local terms energy: -166.311642 where: bonds (distance) C4'-P energy: -29.616 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -27.909 tors. eta vs tors. theta energy: -46.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -506.824688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.824688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.824688 (E_RNA) where: Base-Base interactions energy: -367.083 where: short stacking energy: -133.735 Base-Backbone interact. energy: 1.331 local terms energy: -141.072722 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -33.164 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: 4, replica: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -458.481529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.481529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.481529 (E_RNA) where: Base-Base interactions energy: -322.489 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.998 local terms energy: -134.994669 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -36.466 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -404.677267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.677267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.677267 (E_RNA) where: Base-Base interactions energy: -273.860 where: short stacking energy: -119.486 Base-Backbone interact. energy: -1.688 local terms energy: -129.128854 where: bonds (distance) C4'-P energy: -27.409 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -366.074524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.074524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.074524 (E_RNA) where: Base-Base interactions energy: -245.923 where: short stacking energy: -104.036 Base-Backbone interact. energy: -0.189 local terms energy: -121.102802 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -32.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -363.044764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.044764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.044764 (E_RNA) where: Base-Base interactions energy: -246.466 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.790 local terms energy: -115.787874 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -294.580414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.580414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.580414 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -72.138 Base-Backbone interact. energy: -0.497 local terms energy: -102.246968 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -13.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -133.950508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.950508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.950508 (E_RNA) where: Base-Base interactions energy: -49.582 where: short stacking energy: -44.573 Base-Backbone interact. energy: -0.657 local terms energy: -83.711133 where: bonds (distance) C4'-P energy: -25.255 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -144.613823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.613823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.613823 (E_RNA) where: Base-Base interactions energy: -59.625 where: short stacking energy: -45.216 Base-Backbone interact. energy: 2.445 local terms energy: -88.648977 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -21.992 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -5.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.215 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -595.524128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524128 (E_RNA) where: Base-Base interactions energy: -427.645 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.001 local terms energy: -167.877847 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.338 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -27.078 tors. eta vs tors. theta energy: -50.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -536.390384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.390384 (E_RNA) where: Base-Base interactions energy: -381.021 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.066 local terms energy: -155.303498 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -47.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -513.669809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.669809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.669809 (E_RNA) where: Base-Base interactions energy: -382.886 where: short stacking energy: -134.198 Base-Backbone interact. energy: 6.804 local terms energy: -137.587976 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -30.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -437.621329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.621329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.621329 (E_RNA) where: Base-Base interactions energy: -310.708 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.464 local terms energy: -126.449350 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -412.462567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.462567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.462567 (E_RNA) where: Base-Base interactions energy: -279.750 where: short stacking energy: -111.451 Base-Backbone interact. energy: -0.146 local terms energy: -132.566670 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -420.731483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.731483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.731483 (E_RNA) where: Base-Base interactions energy: -289.824 where: short stacking energy: -118.390 Base-Backbone interact. energy: -0.637 local terms energy: -130.270988 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -11.947 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: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -378.352152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.352152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.352152 (E_RNA) where: Base-Base interactions energy: -260.103 where: short stacking energy: -103.649 Base-Backbone interact. energy: -1.091 local terms energy: -117.157790 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -26.126 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: 8, replica: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -286.678131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.678131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.678131 (E_RNA) where: Base-Base interactions energy: -193.035 where: short stacking energy: -72.826 Base-Backbone interact. energy: 1.951 local terms energy: -95.593599 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -10.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -150.142933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.142933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.142933 (E_RNA) where: Base-Base interactions energy: -58.440 where: short stacking energy: -34.534 Base-Backbone interact. energy: -0.301 local terms energy: -91.402446 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: 3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -149.954781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.954781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.954781 (E_RNA) where: Base-Base interactions energy: -69.570 where: short stacking energy: -48.619 Base-Backbone interact. energy: 1.075 local terms energy: -83.146690 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -7.493 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: 1.687 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -534.500929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.500929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.500929 (E_RNA) where: Base-Base interactions energy: -377.628 where: short stacking energy: -147.058 Base-Backbone interact. energy: -0.039 local terms energy: -156.833738 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -43.617 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: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -596.978640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.978640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.978640 (E_RNA) where: Base-Base interactions energy: -431.740 where: short stacking energy: -161.770 Base-Backbone interact. energy: -0.042 local terms energy: -165.197158 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -29.337 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -25.348 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: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -509.014239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.014239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.014239 (E_RNA) where: Base-Base interactions energy: -379.949 where: short stacking energy: -127.461 Base-Backbone interact. energy: 1.854 local terms energy: -130.919674 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -450.673271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.673271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.673271 (E_RNA) where: Base-Base interactions energy: -324.452 where: short stacking energy: -138.981 Base-Backbone interact. energy: -0.933 local terms energy: -125.924178 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -418.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.852621 (E_RNA) where: Base-Base interactions energy: -288.997 where: short stacking energy: -122.160 Base-Backbone interact. energy: -0.230 local terms energy: -129.625649 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -31.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -421.537973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.537973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.537973 (E_RNA) where: Base-Base interactions energy: -302.481 where: short stacking energy: -123.595 Base-Backbone interact. energy: -0.176 local terms energy: -118.965687 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -8.795 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -397.287646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.287646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.287646 (E_RNA) where: Base-Base interactions energy: -275.457 where: short stacking energy: -112.182 Base-Backbone interact. energy: -0.006 local terms energy: -121.824302 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -36.042 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: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -319.574946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.574946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.574946 (E_RNA) where: Base-Base interactions energy: -209.318 where: short stacking energy: -99.494 Base-Backbone interact. energy: -0.065 local terms energy: -110.191571 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -25.354 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -140.062424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.062424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.062424 (E_RNA) where: Base-Base interactions energy: -48.015 where: short stacking energy: -33.554 Base-Backbone interact. energy: -0.088 local terms energy: -91.959433 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -134.546433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.546433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.546433 (E_RNA) where: Base-Base interactions energy: -55.030 where: short stacking energy: -45.659 Base-Backbone interact. energy: -0.859 local terms energy: -78.657162 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: 0.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -544.189754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.189754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.189754 (E_RNA) where: Base-Base interactions energy: -392.091 where: short stacking energy: -156.101 Base-Backbone interact. energy: -0.048 local terms energy: -152.156069 where: bonds (distance) C4'-P energy: -32.995 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -44.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -587.127139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.127139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.127139 (E_RNA) where: Base-Base interactions energy: -431.631 where: short stacking energy: -165.896 Base-Backbone interact. energy: -0.003 local terms energy: -155.492746 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -493.881028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.881028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.881028 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -126.903 Base-Backbone interact. energy: 5.418 local terms energy: -131.762077 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -450.312194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.312194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.312194 (E_RNA) where: Base-Base interactions energy: -310.365 where: short stacking energy: -131.958 Base-Backbone interact. energy: -1.541 local terms energy: -138.517297 where: bonds (distance) C4'-P energy: -26.343 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -41.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -414.433344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.433344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.433344 (E_RNA) where: Base-Base interactions energy: -288.954 where: short stacking energy: -124.005 Base-Backbone interact. energy: -1.450 local terms energy: -124.028748 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -31.076 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: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -420.111654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.111654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.111654 (E_RNA) where: Base-Base interactions energy: -294.738 where: short stacking energy: -122.821 Base-Backbone interact. energy: 1.331 local terms energy: -126.704601 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -31.031 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -30.058 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: 7, replica: 2 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -391.688600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.688600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.688600 (E_RNA) where: Base-Base interactions energy: -273.986 where: short stacking energy: -125.636 Base-Backbone interact. energy: -0.272 local terms energy: -117.430449 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -301.959609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.959609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.959609 (E_RNA) where: Base-Base interactions energy: -183.192 where: short stacking energy: -82.216 Base-Backbone interact. energy: -0.486 local terms energy: -118.280743 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -19.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -164.863564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.863564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.863564 (E_RNA) where: Base-Base interactions energy: -76.400 where: short stacking energy: -50.444 Base-Backbone interact. energy: -0.780 local terms energy: -88.343965 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -135.936782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.936782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.936782 (E_RNA) where: Base-Base interactions energy: -51.443 where: short stacking energy: -43.565 Base-Backbone interact. energy: 1.720 local terms energy: -86.213702 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -7.229 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -612.508541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.508541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.508541 (E_RNA) where: Base-Base interactions energy: -451.817 where: short stacking energy: -173.325 Base-Backbone interact. energy: -0.001 local terms energy: -160.690617 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -526.841089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.841089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.841089 (E_RNA) where: Base-Base interactions energy: -376.143 where: short stacking energy: -149.354 Base-Backbone interact. energy: -0.002 local terms energy: -151.094781 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -41.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -514.872729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.872729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.872729 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -126.629 Base-Backbone interact. energy: -1.327 local terms energy: -135.625802 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -469.773048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.773048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.773048 (E_RNA) where: Base-Base interactions energy: -339.273 where: short stacking energy: -137.028 Base-Backbone interact. energy: 1.279 local terms energy: -133.616040 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -441.278183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.278183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.278183 (E_RNA) where: Base-Base interactions energy: -311.883 where: short stacking energy: -117.669 Base-Backbone interact. energy: 0.977 local terms energy: -130.372233 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -403.480009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.480009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.480009 (E_RNA) where: Base-Base interactions energy: -281.902 where: short stacking energy: -115.130 Base-Backbone interact. energy: -0.218 local terms energy: -121.360254 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -27.530 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: 7, replica: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -393.326877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.326877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.326877 (E_RNA) where: Base-Base interactions energy: -268.706 where: short stacking energy: -119.620 Base-Backbone interact. energy: -0.142 local terms energy: -124.478626 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -307.600861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.600861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.600861 (E_RNA) where: Base-Base interactions energy: -185.185 where: short stacking energy: -79.273 Base-Backbone interact. energy: -0.440 local terms energy: -121.976073 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -16.745 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: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -140.448659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.448659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.448659 (E_RNA) where: Base-Base interactions energy: -55.386 where: short stacking energy: -46.659 Base-Backbone interact. energy: -0.410 local terms energy: -84.652730 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -136.207921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.207921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.207921 (E_RNA) where: Base-Base interactions energy: -64.587 where: short stacking energy: -48.280 Base-Backbone interact. energy: 0.992 local terms energy: -72.613192 where: bonds (distance) C4'-P energy: -15.550 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -10.392 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: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -603.468474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.468474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.468474 (E_RNA) where: Base-Base interactions energy: -431.023 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.001 local terms energy: -172.444383 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -35.824 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: -49.429 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: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -546.733401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.733401 (E_RNA) where: Base-Base interactions energy: -394.492 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.102 local terms energy: -152.139446 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -24.150 tors. eta vs tors. theta energy: -45.084 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: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -512.997861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.997861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.997861 (E_RNA) where: Base-Base interactions energy: -381.713 where: short stacking energy: -124.998 Base-Backbone interact. energy: 0.438 local terms energy: -132.653335 where: bonds (distance) C4'-P energy: -29.070 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -33.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -464.030243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.030243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.030243 (E_RNA) where: Base-Base interactions energy: -330.680 where: short stacking energy: -132.544 Base-Backbone interact. energy: 0.114 local terms energy: -133.464226 where: bonds (distance) C4'-P energy: -24.646 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -37.435 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -450.729387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.729387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.729387 (E_RNA) where: Base-Base interactions energy: -318.050 where: short stacking energy: -133.442 Base-Backbone interact. energy: -0.528 local terms energy: -132.151355 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -396.172437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.172437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.172437 (E_RNA) where: Base-Base interactions energy: -266.301 where: short stacking energy: -107.401 Base-Backbone interact. energy: 0.284 local terms energy: -130.155436 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -29.618 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: 7, replica: 10 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -402.714509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.714509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.714509 (E_RNA) where: Base-Base interactions energy: -284.810 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.220 local terms energy: -117.684153 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -24.838 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -309.799890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.799890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.799890 (E_RNA) where: Base-Base interactions energy: -191.576 where: short stacking energy: -91.109 Base-Backbone interact. energy: -0.504 local terms energy: -117.719423 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -17.037 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: 239 Temperature: 1.300000 Total energy: -157.612952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.612952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.612952 (E_RNA) where: Base-Base interactions energy: -72.934 where: short stacking energy: -43.657 Base-Backbone interact. energy: -0.612 local terms energy: -84.066816 where: bonds (distance) C4'-P energy: -24.178 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -144.307314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.307314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.307314 (E_RNA) where: Base-Base interactions energy: -55.173 where: short stacking energy: -41.821 Base-Backbone interact. energy: -0.202 local terms energy: -88.932592 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -27.587 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -604.663293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.663293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.663293 (E_RNA) where: Base-Base interactions energy: -441.764 where: short stacking energy: -168.798 Base-Backbone interact. energy: 0.542 local terms energy: -163.440570 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -585.654131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.654131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.654131 (E_RNA) where: Base-Base interactions energy: -423.411 where: short stacking energy: -158.441 Base-Backbone interact. energy: -0.046 local terms energy: -162.196906 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -30.560 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -26.087 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: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -512.138485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.138485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.138485 (E_RNA) where: Base-Base interactions energy: -374.737 where: short stacking energy: -125.603 Base-Backbone interact. energy: -0.800 local terms energy: -136.601663 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -34.784 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: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -468.951342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.951342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.951342 (E_RNA) where: Base-Base interactions energy: -330.801 where: short stacking energy: -129.377 Base-Backbone interact. energy: -0.438 local terms energy: -137.729856 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -467.170577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.170577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.170577 (E_RNA) where: Base-Base interactions energy: -327.925 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.794 local terms energy: -138.450706 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -38.437 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: 6, replica: 2 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -414.806296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.806296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.806296 (E_RNA) where: Base-Base interactions energy: -295.587 where: short stacking energy: -122.445 Base-Backbone interact. energy: 0.117 local terms energy: -121.824088 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.488 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -407.696633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.696633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.696633 (E_RNA) where: Base-Base interactions energy: -291.619 where: short stacking energy: -118.099 Base-Backbone interact. energy: 0.387 local terms energy: -116.464708 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -30.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -323.234045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.234045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.234045 (E_RNA) where: Base-Base interactions energy: -215.999 where: short stacking energy: -88.455 Base-Backbone interact. energy: 2.377 local terms energy: -109.611606 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -21.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -181.690517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.690517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.690517 (E_RNA) where: Base-Base interactions energy: -94.170 where: short stacking energy: -47.580 Base-Backbone interact. energy: -0.235 local terms energy: -87.285802 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -14.728 tors. eta vs tors. theta energy: 2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -132.143241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.143241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.143241 (E_RNA) where: Base-Base interactions energy: -46.258 where: short stacking energy: -43.861 Base-Backbone interact. energy: -0.745 local terms energy: -85.140320 where: bonds (distance) C4'-P energy: -25.024 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: 3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -602.321129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.321129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.321129 (E_RNA) where: Base-Base interactions energy: -438.618 where: short stacking energy: -170.506 Base-Backbone interact. energy: -0.294 local terms energy: -163.408939 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -36.110 flat angles P-C4'-P energy: -25.797 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: 1 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -586.835454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.835454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.835454 (E_RNA) where: Base-Base interactions energy: -419.378 where: short stacking energy: -162.802 Base-Backbone interact. energy: -0.173 local terms energy: -167.284384 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -27.845 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: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -513.498723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.498723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.498723 (E_RNA) where: Base-Base interactions energy: -364.427 where: short stacking energy: -123.108 Base-Backbone interact. energy: -0.489 local terms energy: -148.582820 where: bonds (distance) C4'-P energy: -30.826 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -32.305 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: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -455.195586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.195586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.195586 (E_RNA) where: Base-Base interactions energy: -322.982 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.800 local terms energy: -131.413092 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -30.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -450.932180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.932180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.932180 (E_RNA) where: Base-Base interactions energy: -314.242 where: short stacking energy: -136.033 Base-Backbone interact. energy: -0.664 local terms energy: -136.026639 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -28.503 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -35.107 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: 6, replica: 2 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -427.947954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.947954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.947954 (E_RNA) where: Base-Base interactions energy: -292.506 where: short stacking energy: -111.403 Base-Backbone interact. energy: -0.664 local terms energy: -135.947568 where: bonds (distance) C4'-P energy: -29.919 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -385.378812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.378812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.378812 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -104.713 Base-Backbone interact. energy: 0.434 local terms energy: -126.298944 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -31.230 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: 7 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -335.313834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.313834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.313834 (E_RNA) where: Base-Base interactions energy: -213.110 where: short stacking energy: -104.020 Base-Backbone interact. energy: -0.394 local terms energy: -123.776117 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -32.953 flat angles P-C4'-P energy: -22.438 tors. eta vs tors. theta energy: -24.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -190.418618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.418618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.418618 (E_RNA) where: Base-Base interactions energy: -88.682 where: short stacking energy: -50.919 Base-Backbone interact. energy: -0.489 local terms energy: -101.247093 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -32.014 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -140.441596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.441596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.441596 (E_RNA) where: Base-Base interactions energy: -61.285 where: short stacking energy: -34.364 Base-Backbone interact. energy: -0.666 local terms energy: -78.489912 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -32.607 flat angles C4'-P-C4' energy: -12.694 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: 2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -593.833031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.833031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833031 (E_RNA) where: Base-Base interactions energy: -431.096 where: short stacking energy: -167.938 Base-Backbone interact. energy: -0.006 local terms energy: -162.731124 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -29.989 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: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -594.596562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.596562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.596562 (E_RNA) where: Base-Base interactions energy: -430.081 where: short stacking energy: -167.220 Base-Backbone interact. energy: 1.439 local terms energy: -165.954502 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -27.060 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: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -501.568237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.568237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.568237 (E_RNA) where: Base-Base interactions energy: -374.395 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.634 local terms energy: -126.539178 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -18.733 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: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -470.885396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.885396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.885396 (E_RNA) where: Base-Base interactions energy: -335.472 where: short stacking energy: -132.904 Base-Backbone interact. energy: -1.123 local terms energy: -134.290838 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -443.414015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.414015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.414015 (E_RNA) where: Base-Base interactions energy: -297.019 where: short stacking energy: -121.219 Base-Backbone interact. energy: -0.796 local terms energy: -145.598908 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -30.540 flat angles C4'-P-C4' energy: -29.176 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -36.225 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: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -437.066238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.066238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.066238 (E_RNA) where: Base-Base interactions energy: -302.056 where: short stacking energy: -124.916 Base-Backbone interact. energy: 1.181 local terms energy: -136.190704 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -398.336300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.336300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.336300 (E_RNA) where: Base-Base interactions energy: -290.015 where: short stacking energy: -120.701 Base-Backbone interact. energy: -0.203 local terms energy: -108.118392 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -316.112882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.112882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.112882 (E_RNA) where: Base-Base interactions energy: -201.425 where: short stacking energy: -86.048 Base-Backbone interact. energy: -0.162 local terms energy: -114.525896 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -196.500702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.500702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.500702 (E_RNA) where: Base-Base interactions energy: -97.282 where: short stacking energy: -52.100 Base-Backbone interact. energy: -0.145 local terms energy: -99.074235 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -133.345658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.345658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.345658 (E_RNA) where: Base-Base interactions energy: -50.616 where: short stacking energy: -45.084 Base-Backbone interact. energy: -0.054 local terms energy: -82.675887 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -2.788 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: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -585.456998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.456998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.456998 (E_RNA) where: Base-Base interactions energy: -418.095 where: short stacking energy: -163.330 Base-Backbone interact. energy: -0.011 local terms energy: -167.351523 where: bonds (distance) C4'-P energy: -32.160 bonds (distance) P-C4' energy: -29.434 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -46.553 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: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -589.972443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.972443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.972443 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -166.561 Base-Backbone interact. energy: -0.001 local terms energy: -162.590033 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -24.027 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: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -484.884577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.884577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.884577 (E_RNA) where: Base-Base interactions energy: -351.991 where: short stacking energy: -127.099 Base-Backbone interact. energy: -0.461 local terms energy: -132.432509 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -16.753 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: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -465.932518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.932518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.932518 (E_RNA) where: Base-Base interactions energy: -320.842 where: short stacking energy: -129.406 Base-Backbone interact. energy: -0.354 local terms energy: -144.736527 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -35.966 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: 5, replica: 5 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -415.451194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.451194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.451194 (E_RNA) where: Base-Base interactions energy: -285.616 where: short stacking energy: -109.516 Base-Backbone interact. energy: -1.372 local terms energy: -128.463328 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.510 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -419.769835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.769835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.769835 (E_RNA) where: Base-Base interactions energy: -295.735 where: short stacking energy: -120.217 Base-Backbone interact. energy: -0.373 local terms energy: -123.661743 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -29.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -371.671510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.671510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.671510 (E_RNA) where: Base-Base interactions energy: -246.227 where: short stacking energy: -105.101 Base-Backbone interact. energy: -0.151 local terms energy: -125.293212 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -24.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -337.924146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.924146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.924146 (E_RNA) where: Base-Base interactions energy: -222.109 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.925 local terms energy: -114.889849 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -26.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -143.000905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.000905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.000905 (E_RNA) where: Base-Base interactions energy: -58.701 where: short stacking energy: -33.956 Base-Backbone interact. energy: -1.133 local terms energy: -84.536584 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -2.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -134.886042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.886042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.886042 (E_RNA) where: Base-Base interactions energy: -62.693 where: short stacking energy: -33.928 Base-Backbone interact. energy: -0.251 local terms energy: -71.941823 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: 7.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -602.733715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.733715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.733715 (E_RNA) where: Base-Base interactions energy: -439.984 where: short stacking energy: -169.793 Base-Backbone interact. energy: -0.002 local terms energy: -162.747779 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -592.313880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.313880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.313880 (E_RNA) where: Base-Base interactions energy: -421.803 where: short stacking energy: -160.999 Base-Backbone interact. energy: -0.715 local terms energy: -169.795470 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -36.272 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -46.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -467.536821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.536821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.536821 (E_RNA) where: Base-Base interactions energy: -337.420 where: short stacking energy: -121.403 Base-Backbone interact. energy: -0.498 local terms energy: -129.618650 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -22.949 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: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -472.321915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.321915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.321915 (E_RNA) where: Base-Base interactions energy: -343.328 where: short stacking energy: -129.481 Base-Backbone interact. energy: -1.041 local terms energy: -127.953550 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -36.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -431.406235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.406235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.406235 (E_RNA) where: Base-Base interactions energy: -297.410 where: short stacking energy: -125.289 Base-Backbone interact. energy: 0.631 local terms energy: -134.627709 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -390.213329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.213329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.213329 (E_RNA) where: Base-Base interactions energy: -260.732 where: short stacking energy: -106.624 Base-Backbone interact. energy: -1.845 local terms energy: -127.636496 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.659 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: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -370.290706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.290706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.290706 (E_RNA) where: Base-Base interactions energy: -250.916 where: short stacking energy: -101.435 Base-Backbone interact. energy: -0.371 local terms energy: -119.004438 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -30.444 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -325.917759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.917759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.917759 (E_RNA) where: Base-Base interactions energy: -210.982 where: short stacking energy: -94.830 Base-Backbone interact. energy: 0.142 local terms energy: -115.078110 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -140.790302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.790302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.790302 (E_RNA) where: Base-Base interactions energy: -46.929 where: short stacking energy: -46.493 Base-Backbone interact. energy: -1.225 local terms energy: -92.637120 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -18.625 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -4.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -125.844499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.844499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.844499 (E_RNA) where: Base-Base interactions energy: -42.947 where: short stacking energy: -42.947 Base-Backbone interact. energy: -0.629 local terms energy: -82.269371 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: 2.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -608.261127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.261127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.261127 (E_RNA) where: Base-Base interactions energy: -435.007 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.000 local terms energy: -173.253912 where: bonds (distance) C4'-P energy: -30.118 bonds (distance) P-C4' energy: -30.292 flat angles C4'-P-C4' energy: -36.119 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -49.744 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: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -590.515306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.515306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.515306 (E_RNA) where: Base-Base interactions energy: -440.937 where: short stacking energy: -171.917 Base-Backbone interact. energy: -0.001 local terms energy: -149.576864 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -49.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -465.722693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.722693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.722693 (E_RNA) where: Base-Base interactions energy: -325.439 where: short stacking energy: -120.917 Base-Backbone interact. energy: -1.123 local terms energy: -139.160682 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -34.858 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: 245 Temperature: 1.050000 Total energy: -452.673742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.673742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.673742 (E_RNA) where: Base-Base interactions energy: -329.372 where: short stacking energy: -115.861 Base-Backbone interact. energy: -0.465 local terms energy: -122.836298 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -440.121661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.121661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.121661 (E_RNA) where: Base-Base interactions energy: -306.651 where: short stacking energy: -129.045 Base-Backbone interact. energy: -0.914 local terms energy: -132.557208 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.842 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: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -412.951418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.951418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.951418 (E_RNA) where: Base-Base interactions energy: -281.401 where: short stacking energy: -127.500 Base-Backbone interact. energy: 0.940 local terms energy: -132.491201 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -387.842641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.842641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.842641 (E_RNA) where: Base-Base interactions energy: -264.528 where: short stacking energy: -112.689 Base-Backbone interact. energy: 1.506 local terms energy: -124.820070 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -344.023542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.023542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.023542 (E_RNA) where: Base-Base interactions energy: -226.006 where: short stacking energy: -100.167 Base-Backbone interact. energy: -0.738 local terms energy: -117.279046 where: bonds (distance) C4'-P energy: -18.336 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -23.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -161.457482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.457482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.457482 (E_RNA) where: Base-Base interactions energy: -60.821 where: short stacking energy: -49.171 Base-Backbone interact. energy: 0.047 local terms energy: -100.683582 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -129.702203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.702203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.702203 (E_RNA) where: Base-Base interactions energy: -33.431 where: short stacking energy: -31.901 Base-Backbone interact. energy: -0.774 local terms energy: -95.497581 where: bonds (distance) C4'-P energy: -28.975 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -592.735324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.735324 (E_RNA) where: Base-Base interactions energy: -436.669 where: short stacking energy: -164.300 Base-Backbone interact. energy: -0.022 local terms energy: -156.044602 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -49.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -595.659529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.659529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.659529 (E_RNA) where: Base-Base interactions energy: -432.514 where: short stacking energy: -163.670 Base-Backbone interact. energy: -0.004 local terms energy: -163.141869 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -28.411 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: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -485.263677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.263677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.263677 (E_RNA) where: Base-Base interactions energy: -341.549 where: short stacking energy: -113.761 Base-Backbone interact. energy: -0.531 local terms energy: -143.183453 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -33.257 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: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -484.581843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.581843 (E_RNA) where: Base-Base interactions energy: -353.068 where: short stacking energy: -132.155 Base-Backbone interact. energy: -0.270 local terms energy: -131.243157 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -32.225 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: 246 Temperature: 1.100000 Total energy: -415.764248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.764248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.764248 (E_RNA) where: Base-Base interactions energy: -290.256 where: short stacking energy: -126.307 Base-Backbone interact. energy: -1.071 local terms energy: -124.437025 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -29.639 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: 246 Temperature: 1.150000 Total energy: -437.224731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.224731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.224731 (E_RNA) where: Base-Base interactions energy: -302.868 where: short stacking energy: -131.488 Base-Backbone interact. energy: 1.204 local terms energy: -135.560413 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -335.487080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.487080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.487080 (E_RNA) where: Base-Base interactions energy: -219.067 where: short stacking energy: -94.225 Base-Backbone interact. energy: -0.489 local terms energy: -115.930418 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -27.183 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -12.805 tors. eta vs tors. theta energy: -21.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -365.418335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.418335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.418335 (E_RNA) where: Base-Base interactions energy: -257.055 where: short stacking energy: -112.387 Base-Backbone interact. energy: -0.307 local terms energy: -108.344545 where: bonds (distance) C4'-P energy: -24.964 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -151.254914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.254914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.254914 (E_RNA) where: Base-Base interactions energy: -57.456 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.154 local terms energy: -93.644857 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -6.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -132.963853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.963853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.963853 (E_RNA) where: Base-Base interactions energy: -67.498 where: short stacking energy: -58.109 Base-Backbone interact. energy: 1.517 local terms energy: -67.365285 where: bonds (distance) C4'-P energy: -8.573 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -597.343365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.343365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.343365 (E_RNA) where: Base-Base interactions energy: -432.181 where: short stacking energy: -166.479 Base-Backbone interact. energy: -0.248 local terms energy: -164.914502 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -603.388759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.388759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.388759 (E_RNA) where: Base-Base interactions energy: -436.692 where: short stacking energy: -165.245 Base-Backbone interact. energy: -0.000 local terms energy: -166.696207 where: bonds (distance) C4'-P energy: -32.093 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -490.249455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.249455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.249455 (E_RNA) where: Base-Base interactions energy: -354.269 where: short stacking energy: -121.903 Base-Backbone interact. energy: -0.443 local terms energy: -135.537335 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -34.432 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: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -501.552948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.552948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.552948 (E_RNA) where: Base-Base interactions energy: -359.002 where: short stacking energy: -142.670 Base-Backbone interact. energy: 0.253 local terms energy: -142.804116 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -39.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -420.311313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.311313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.311313 (E_RNA) where: Base-Base interactions energy: -280.257 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.522 local terms energy: -139.532716 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -31.587 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: 10 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -420.349508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.349508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.349508 (E_RNA) where: Base-Base interactions energy: -285.476 where: short stacking energy: -118.378 Base-Backbone interact. energy: 1.079 local terms energy: -135.952932 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -333.149112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.149112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.149112 (E_RNA) where: Base-Base interactions energy: -213.692 where: short stacking energy: -91.548 Base-Backbone interact. energy: -0.298 local terms energy: -122.218600 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -33.620 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -17.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.060 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -333.264524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.264524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.264524 (E_RNA) where: Base-Base interactions energy: -219.020 where: short stacking energy: -95.515 Base-Backbone interact. energy: 0.945 local terms energy: -115.189042 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -18.786 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: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -136.431181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.431181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.431181 (E_RNA) where: Base-Base interactions energy: -54.823 where: short stacking energy: -43.545 Base-Backbone interact. energy: -1.746 local terms energy: -79.862080 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -5.455 tors. eta vs tors. theta energy: -6.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -120.082018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.082018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.082018 (E_RNA) where: Base-Base interactions energy: -49.283 where: short stacking energy: -49.283 Base-Backbone interact. energy: -0.192 local terms energy: -73.970830 where: bonds (distance) C4'-P energy: -9.282 bonds (distance) P-C4' energy: -28.362 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -599.099258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.099258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.099258 (E_RNA) where: Base-Base interactions energy: -442.548 where: short stacking energy: -164.877 Base-Backbone interact. energy: -0.115 local terms energy: -156.436983 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -592.256524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256524 (E_RNA) where: Base-Base interactions energy: -431.376 where: short stacking energy: -161.619 Base-Backbone interact. energy: -0.000 local terms energy: -160.880420 where: bonds (distance) C4'-P energy: -27.278 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -504.475996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.475996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.475996 (E_RNA) where: Base-Base interactions energy: -370.405 where: short stacking energy: -141.722 Base-Backbone interact. energy: -0.264 local terms energy: -133.806413 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -34.551 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: 3 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -479.037698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.037698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.037698 (E_RNA) where: Base-Base interactions energy: -343.908 where: short stacking energy: -128.147 Base-Backbone interact. energy: -0.778 local terms energy: -134.351434 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -442.003219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.003219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.003219 (E_RNA) where: Base-Base interactions energy: -311.815 where: short stacking energy: -138.670 Base-Backbone interact. energy: -0.937 local terms energy: -129.251319 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -33.418 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: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -403.797253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.797253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.797253 (E_RNA) where: Base-Base interactions energy: -274.574 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.785 local terms energy: -128.438011 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -31.046 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -26.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -412.102036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.102036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.102036 (E_RNA) where: Base-Base interactions energy: -298.163 where: short stacking energy: -111.435 Base-Backbone interact. energy: -0.315 local terms energy: -113.623469 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -27.500 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: 7 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -314.285069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.285069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285069 (E_RNA) where: Base-Base interactions energy: -214.710 where: short stacking energy: -95.617 Base-Backbone interact. energy: -0.710 local terms energy: -98.865540 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -18.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -146.250382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.250382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.250382 (E_RNA) where: Base-Base interactions energy: -50.911 where: short stacking energy: -43.278 Base-Backbone interact. energy: -0.516 local terms energy: -94.823819 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -173.118918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.118918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.118918 (E_RNA) where: Base-Base interactions energy: -88.806 where: short stacking energy: -52.276 Base-Backbone interact. energy: -0.258 local terms energy: -84.054690 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -3.591 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -610.830340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.830340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.830340 (E_RNA) where: Base-Base interactions energy: -447.858 where: short stacking energy: -173.454 Base-Backbone interact. energy: -0.002 local terms energy: -162.970918 where: bonds (distance) C4'-P energy: -28.379 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -580.627873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.627873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.627873 (E_RNA) where: Base-Base interactions energy: -433.545 where: short stacking energy: -167.952 Base-Backbone interact. energy: -0.583 local terms energy: -146.499671 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -47.353 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: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -508.041335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.041335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.041335 (E_RNA) where: Base-Base interactions energy: -365.012 where: short stacking energy: -141.979 Base-Backbone interact. energy: -0.946 local terms energy: -142.083431 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -18.547 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: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -474.587676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.587676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.587676 (E_RNA) where: Base-Base interactions energy: -338.422 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.572 local terms energy: -135.594064 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -37.535 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: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -442.030501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.030501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.030501 (E_RNA) where: Base-Base interactions energy: -294.710 where: short stacking energy: -128.974 Base-Backbone interact. energy: 1.105 local terms energy: -148.425238 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -420.380590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.380590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.380590 (E_RNA) where: Base-Base interactions energy: -299.158 where: short stacking energy: -114.871 Base-Backbone interact. energy: -0.325 local terms energy: -120.897707 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -28.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -399.471099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.471099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.471099 (E_RNA) where: Base-Base interactions energy: -281.751 where: short stacking energy: -110.225 Base-Backbone interact. energy: -0.743 local terms energy: -116.977614 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -29.404 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -323.153521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.153521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.153521 (E_RNA) where: Base-Base interactions energy: -219.028 where: short stacking energy: -103.837 Base-Backbone interact. energy: 0.477 local terms energy: -106.260073 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -16.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.657 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -143.549833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.549833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.549833 (E_RNA) where: Base-Base interactions energy: -56.543 where: short stacking energy: -32.479 Base-Backbone interact. energy: -0.303 local terms energy: -86.801612 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -172.915317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.915317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.915317 (E_RNA) where: Base-Base interactions energy: -86.701 where: short stacking energy: -59.512 Base-Backbone interact. energy: -1.148 local terms energy: -85.550983 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -7.660 tors. eta vs tors. theta energy: -7.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -606.883911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.883911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.883911 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -167.444 Base-Backbone interact. energy: -0.001 local terms energy: -170.770760 where: bonds (distance) C4'-P energy: -29.369 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -51.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -589.542749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.542749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.542749 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.003 local terms energy: -156.730920 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -49.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -508.546301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.546301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.546301 (E_RNA) where: Base-Base interactions energy: -359.316 where: short stacking energy: -138.657 Base-Backbone interact. energy: -1.112 local terms energy: -148.118154 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -28.995 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -38.784 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -468.845832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.845832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.845832 (E_RNA) where: Base-Base interactions energy: -330.716 where: short stacking energy: -121.970 Base-Backbone interact. energy: 0.344 local terms energy: -138.473826 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -21.192 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -517.514969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.514969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.514969 (E_RNA) where: Base-Base interactions energy: -371.383 where: short stacking energy: -145.084 Base-Backbone interact. energy: -0.003 local terms energy: -146.939584 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -41.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -407.815222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.815222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.815222 (E_RNA) where: Base-Base interactions energy: -291.724 where: short stacking energy: -110.694 Base-Backbone interact. energy: -0.324 local terms energy: -115.767877 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -413.840417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.840417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.840417 (E_RNA) where: Base-Base interactions energy: -288.490 where: short stacking energy: -116.545 Base-Backbone interact. energy: -0.430 local terms energy: -124.920660 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -29.419 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -28.377 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -327.322250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.322250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.322250 (E_RNA) where: Base-Base interactions energy: -223.171 where: short stacking energy: -109.532 Base-Backbone interact. energy: 1.650 local terms energy: -105.800980 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -200.678147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.678147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.678147 (E_RNA) where: Base-Base interactions energy: -113.001 where: short stacking energy: -58.354 Base-Backbone interact. energy: 2.802 local terms energy: -90.478903 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -2.183 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: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -119.283161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.283161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.283161 (E_RNA) where: Base-Base interactions energy: -25.084 where: short stacking energy: -22.546 Base-Backbone interact. energy: -0.401 local terms energy: -93.797499 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -28.959 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: 6.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -610.478171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.478171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.478171 (E_RNA) where: Base-Base interactions energy: -446.898 where: short stacking energy: -170.723 Base-Backbone interact. energy: -0.002 local terms energy: -163.578641 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -27.190 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -588.688017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.688017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.688017 (E_RNA) where: Base-Base interactions energy: -433.244 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.301 local terms energy: -155.143367 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -522.492177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.492177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.492177 (E_RNA) where: Base-Base interactions energy: -380.695 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.477 local terms energy: -141.688008 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.130 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: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -563.076490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.076490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.076490 (E_RNA) where: Base-Base interactions energy: -421.196 where: short stacking energy: -156.216 Base-Backbone interact. energy: -0.031 local terms energy: -141.848782 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -29.157 flat angles P-C4'-P energy: -24.205 tors. eta vs tors. theta energy: -45.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -467.137923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.137923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.137923 (E_RNA) where: Base-Base interactions energy: -339.865 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.598 local terms energy: -126.674826 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -30.860 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -421.746354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.746354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.746354 (E_RNA) where: Base-Base interactions energy: -291.109 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.715 local terms energy: -129.922437 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -29.647 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -29.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -398.476073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.476073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.476073 (E_RNA) where: Base-Base interactions energy: -282.394 where: short stacking energy: -122.726 Base-Backbone interact. energy: 2.164 local terms energy: -118.246028 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -32.773 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -339.769240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.769240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.769240 (E_RNA) where: Base-Base interactions energy: -220.405 where: short stacking energy: -103.285 Base-Backbone interact. energy: -0.608 local terms energy: -118.755665 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -26.116 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -24.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -169.347329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.347329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.347329 (E_RNA) where: Base-Base interactions energy: -86.526 where: short stacking energy: -32.068 Base-Backbone interact. energy: -0.569 local terms energy: -82.252157 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -139.859231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.859231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.859231 (E_RNA) where: Base-Base interactions energy: -61.691 where: short stacking energy: -37.401 Base-Backbone interact. energy: -1.607 local terms energy: -78.832380 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -18.594 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: 5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.271 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -599.243732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.243732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.243732 (E_RNA) where: Base-Base interactions energy: -427.036 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.280 local terms energy: -171.928315 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -30.123 flat angles C4'-P-C4' energy: -32.788 flat angles P-C4'-P energy: -28.645 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: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -601.632176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.632176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.632176 (E_RNA) where: Base-Base interactions energy: -442.851 where: short stacking energy: -170.371 Base-Backbone interact. energy: -0.001 local terms energy: -158.779892 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -50.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -565.665727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.665727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.665727 (E_RNA) where: Base-Base interactions energy: -415.413 where: short stacking energy: -157.269 Base-Backbone interact. energy: -0.010 local terms energy: -150.242326 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -45.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -506.297582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.297582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.297582 (E_RNA) where: Base-Base interactions energy: -367.980 where: short stacking energy: -139.950 Base-Backbone interact. energy: -0.667 local terms energy: -137.649907 where: bonds (distance) C4'-P energy: -28.189 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -36.241 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: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -474.190966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.190966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.190966 (E_RNA) where: Base-Base interactions energy: -347.378 where: short stacking energy: -132.515 Base-Backbone interact. energy: 0.592 local terms energy: -127.954146 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -32.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -459.436217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.436217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.436217 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -130.285 Base-Backbone interact. energy: 2.089 local terms energy: -138.809684 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -16.842 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: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -421.250504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.250504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.250504 (E_RNA) where: Base-Base interactions energy: -294.730 where: short stacking energy: -123.728 Base-Backbone interact. energy: -0.546 local terms energy: -125.974758 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -30.039 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: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -303.666953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.666953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.666953 (E_RNA) where: Base-Base interactions energy: -190.940 where: short stacking energy: -81.395 Base-Backbone interact. energy: -0.121 local terms energy: -112.605666 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -16.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -144.303152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.303152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.303152 (E_RNA) where: Base-Base interactions energy: -75.573 where: short stacking energy: -58.377 Base-Backbone interact. energy: 1.115 local terms energy: -70.892854 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: 1.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.048 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -147.782559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.782559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.782559 (E_RNA) where: Base-Base interactions energy: -69.728 where: short stacking energy: -46.028 Base-Backbone interact. energy: 2.278 local terms energy: -80.332223 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -28.405 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: 2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -597.966634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.966634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.966634 (E_RNA) where: Base-Base interactions energy: -430.852 where: short stacking energy: -169.371 Base-Backbone interact. energy: -0.001 local terms energy: -167.114263 where: bonds (distance) C4'-P energy: -29.042 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -23.534 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: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -597.308125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.308125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308125 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -170.064 Base-Backbone interact. energy: -0.006 local terms energy: -159.326376 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -28.785 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -572.513050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.513050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.513050 (E_RNA) where: Base-Base interactions energy: -422.008 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.004 local terms energy: -150.500929 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -510.489585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.489585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.489585 (E_RNA) where: Base-Base interactions energy: -367.096 where: short stacking energy: -133.613 Base-Backbone interact. energy: -0.850 local terms energy: -142.543776 where: bonds (distance) C4'-P energy: -27.173 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -22.395 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -462.273003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.273003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.273003 (E_RNA) where: Base-Base interactions energy: -329.028 where: short stacking energy: -125.609 Base-Backbone interact. energy: -2.262 local terms energy: -130.982918 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -21.940 tors. eta vs tors. theta energy: -36.216 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: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -449.467746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.467746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.467746 (E_RNA) where: Base-Base interactions energy: -315.959 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.320 local terms energy: -133.189113 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -390.771448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.771448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.771448 (E_RNA) where: Base-Base interactions energy: -259.528 where: short stacking energy: -110.695 Base-Backbone interact. energy: -1.335 local terms energy: -129.908227 where: bonds (distance) C4'-P energy: -27.421 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -29.414 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: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -297.068197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.068197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.068197 (E_RNA) where: Base-Base interactions energy: -189.402 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.365 local terms energy: -108.822768 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -31.218 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -16.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -152.895221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.895221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.895221 (E_RNA) where: Base-Base interactions energy: -67.092 where: short stacking energy: -35.348 Base-Backbone interact. energy: -1.469 local terms energy: -84.457861 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -10.178 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: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -132.233088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.233088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.233088 (E_RNA) where: Base-Base interactions energy: -52.668 where: short stacking energy: -49.970 Base-Backbone interact. energy: 0.687 local terms energy: -81.629538 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -2.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -602.608499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.608499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.608499 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -173.057 Base-Backbone interact. energy: -0.000 local terms energy: -163.049634 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -590.193245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.193245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.193245 (E_RNA) where: Base-Base interactions energy: -435.874 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.002 local terms energy: -154.317971 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -50.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -581.995872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.995872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.995872 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -163.626 Base-Backbone interact. energy: -0.042 local terms energy: -153.611429 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -25.449 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -49.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -511.672597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.672597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.672597 (E_RNA) where: Base-Base interactions energy: -377.282 where: short stacking energy: -138.635 Base-Backbone interact. energy: -0.557 local terms energy: -133.833693 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -447.734173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.734173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.734173 (E_RNA) where: Base-Base interactions energy: -311.337 where: short stacking energy: -114.399 Base-Backbone interact. energy: -0.717 local terms energy: -135.680521 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -31.564 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: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -413.857439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.857439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.857439 (E_RNA) where: Base-Base interactions energy: -286.917 where: short stacking energy: -107.296 Base-Backbone interact. energy: 1.400 local terms energy: -128.340656 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -29.198 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -30.279 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -372.469458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.469458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.469458 (E_RNA) where: Base-Base interactions energy: -256.662 where: short stacking energy: -104.139 Base-Backbone interact. energy: -2.656 local terms energy: -113.151979 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -325.299838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.299838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.299838 (E_RNA) where: Base-Base interactions energy: -217.565 where: short stacking energy: -88.114 Base-Backbone interact. energy: -0.376 local terms energy: -107.358855 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -16.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -143.024975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.024975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.024975 (E_RNA) where: Base-Base interactions energy: -64.480 where: short stacking energy: -48.218 Base-Backbone interact. energy: -0.230 local terms energy: -78.314622 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: 2.060 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: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -147.717486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.717486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.717486 (E_RNA) where: Base-Base interactions energy: -59.153 where: short stacking energy: -48.377 Base-Backbone interact. energy: 0.128 local terms energy: -89.026207 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -8.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -597.755677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.755677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.755677 (E_RNA) where: Base-Base interactions energy: -437.791 where: short stacking energy: -167.481 Base-Backbone interact. energy: -0.001 local terms energy: -160.151489 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -34.706 flat angles P-C4'-P energy: -21.377 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: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -593.280653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.280653 (E_RNA) where: Base-Base interactions energy: -433.543 where: short stacking energy: -159.182 Base-Backbone interact. energy: -0.000 local terms energy: -159.737325 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -47.816 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: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -589.243783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.243783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.243783 (E_RNA) where: Base-Base interactions energy: -427.751 where: short stacking energy: -158.100 Base-Backbone interact. energy: -0.063 local terms energy: -161.429242 where: bonds (distance) C4'-P energy: -31.069 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.432 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: 4, replica: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -504.106694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.106694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.106694 (E_RNA) where: Base-Base interactions energy: -366.125 where: short stacking energy: -139.066 Base-Backbone interact. energy: -1.124 local terms energy: -136.858562 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -34.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -470.641987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.641987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.641987 (E_RNA) where: Base-Base interactions energy: -333.944 where: short stacking energy: -137.036 Base-Backbone interact. energy: -0.354 local terms energy: -136.344061 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -415.477613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.477613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.477613 (E_RNA) where: Base-Base interactions energy: -285.932 where: short stacking energy: -128.262 Base-Backbone interact. energy: -0.653 local terms energy: -128.892869 where: bonds (distance) C4'-P energy: -26.707 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -16.523 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: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -387.301454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.301454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.301454 (E_RNA) where: Base-Base interactions energy: -269.501 where: short stacking energy: -110.754 Base-Backbone interact. energy: -0.281 local terms energy: -117.519248 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -16.234 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -347.495790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.495790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.495790 (E_RNA) where: Base-Base interactions energy: -234.190 where: short stacking energy: -97.265 Base-Backbone interact. energy: -1.645 local terms energy: -111.660234 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -20.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -156.004144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.004144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.004144 (E_RNA) where: Base-Base interactions energy: -70.745 where: short stacking energy: -53.366 Base-Backbone interact. energy: -1.466 local terms energy: -83.793862 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -6.285 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -134.954221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.954221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.954221 (E_RNA) where: Base-Base interactions energy: -48.527 where: short stacking energy: -47.547 Base-Backbone interact. energy: -0.257 local terms energy: -88.967892 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.798 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -601.594494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.594494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.594494 (E_RNA) where: Base-Base interactions energy: -435.463 where: short stacking energy: -169.118 Base-Backbone interact. energy: -0.003 local terms energy: -166.127928 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -31.930 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -50.296 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: 2, replica: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -591.505371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.505371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.505371 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -159.294 Base-Backbone interact. energy: 0.965 local terms energy: -160.525100 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -578.758348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.758348 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -161.701 Base-Backbone interact. energy: -0.000 local terms energy: -150.100853 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -21.662 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -507.692281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.692281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.692281 (E_RNA) where: Base-Base interactions energy: -364.715 where: short stacking energy: -138.613 Base-Backbone interact. energy: -0.569 local terms energy: -142.408057 where: bonds (distance) C4'-P energy: -25.383 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -21.784 tors. eta vs tors. theta energy: -34.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -454.875166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.875166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.875166 (E_RNA) where: Base-Base interactions energy: -321.345 where: short stacking energy: -119.479 Base-Backbone interact. energy: -0.289 local terms energy: -133.241353 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -31.124 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -434.384919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.384919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.384919 (E_RNA) where: Base-Base interactions energy: -301.958 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.480 local terms energy: -132.132812 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -331.142386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.142386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.142386 (E_RNA) where: Base-Base interactions energy: -219.618 where: short stacking energy: -100.778 Base-Backbone interact. energy: -1.502 local terms energy: -110.022301 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -17.932 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -344.462316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.462316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.462316 (E_RNA) where: Base-Base interactions energy: -231.787 where: short stacking energy: -96.523 Base-Backbone interact. energy: 0.212 local terms energy: -112.887528 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -24.582 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: 256 Temperature: 1.300000 Total energy: -149.315097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.315097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.315097 (E_RNA) where: Base-Base interactions energy: -59.030 where: short stacking energy: -51.933 Base-Backbone interact. energy: -0.819 local terms energy: -89.567883 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -5.713 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: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -143.973112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.973112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.973112 (E_RNA) where: Base-Base interactions energy: -51.827 where: short stacking energy: -49.580 Base-Backbone interact. energy: -0.184 local terms energy: -92.998863 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -16.265 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -605.176365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.176365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.176365 (E_RNA) where: Base-Base interactions energy: -439.625 where: short stacking energy: -168.413 Base-Backbone interact. energy: -0.156 local terms energy: -165.395250 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -48.882 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -596.876208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.876208 (E_RNA) where: Base-Base interactions energy: -440.262 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.000 local terms energy: -156.614284 where: bonds (distance) C4'-P energy: -26.050 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -49.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -581.516019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.516019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.516019 (E_RNA) where: Base-Base interactions energy: -422.363 where: short stacking energy: -154.854 Base-Backbone interact. energy: -0.204 local terms energy: -158.948716 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -48.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -498.962298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.962298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.962298 (E_RNA) where: Base-Base interactions energy: -369.748 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.177 local terms energy: -129.036820 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -32.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -421.829755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.829755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.829755 (E_RNA) where: Base-Base interactions energy: -284.275 where: short stacking energy: -127.140 Base-Backbone interact. energy: -0.526 local terms energy: -137.028226 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -33.699 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: 10 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -426.848333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.848333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.848333 (E_RNA) where: Base-Base interactions energy: -306.642 where: short stacking energy: -132.679 Base-Backbone interact. energy: 1.302 local terms energy: -121.507541 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -343.562043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.562043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.562043 (E_RNA) where: Base-Base interactions energy: -219.114 where: short stacking energy: -88.954 Base-Backbone interact. energy: -0.161 local terms energy: -125.164695 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -20.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -333.052294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.052294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.052294 (E_RNA) where: Base-Base interactions energy: -222.030 where: short stacking energy: -96.737 Base-Backbone interact. energy: 0.052 local terms energy: -111.073959 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -18.534 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -170.865495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.865495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.865495 (E_RNA) where: Base-Base interactions energy: -77.908 where: short stacking energy: -55.515 Base-Backbone interact. energy: 1.083 local terms energy: -94.040747 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -7.535 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: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -129.879477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.879477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.879477 (E_RNA) where: Base-Base interactions energy: -46.097 where: short stacking energy: -33.964 Base-Backbone interact. energy: 0.745 local terms energy: -87.593434 where: bonds (distance) C4'-P energy: -30.031 bonds (distance) P-C4' energy: -25.710 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -0.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.066 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -608.499325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.499325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.499325 (E_RNA) where: Base-Base interactions energy: -440.233 where: short stacking energy: -166.752 Base-Backbone interact. energy: -0.003 local terms energy: -168.263370 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.737 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -589.129115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.129115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.129115 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -157.607 Base-Backbone interact. energy: -0.001 local terms energy: -160.371856 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.759 flat angles P-C4'-P energy: -25.665 tors. eta vs tors. theta energy: -48.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -599.012090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.012090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.012090 (E_RNA) where: Base-Base interactions energy: -438.263 where: short stacking energy: -164.028 Base-Backbone interact. energy: -0.000 local terms energy: -160.749319 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -52.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -505.427560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.427560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.427560 (E_RNA) where: Base-Base interactions energy: -368.626 where: short stacking energy: -136.197 Base-Backbone interact. energy: -1.003 local terms energy: -135.798342 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -425.418829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.418829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.418829 (E_RNA) where: Base-Base interactions energy: -293.313 where: short stacking energy: -123.933 Base-Backbone interact. energy: -0.702 local terms energy: -131.404629 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -419.462083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.462083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.462083 (E_RNA) where: Base-Base interactions energy: -284.570 where: short stacking energy: -109.448 Base-Backbone interact. energy: -0.502 local terms energy: -134.390422 where: bonds (distance) C4'-P energy: -28.697 bonds (distance) P-C4' energy: -28.742 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -25.119 tors. eta vs tors. theta energy: -26.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -338.007323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.007323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.007323 (E_RNA) where: Base-Base interactions energy: -225.552 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.977 local terms energy: -112.172870 where: bonds (distance) C4'-P energy: -15.651 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -361.529761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.529761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.529761 (E_RNA) where: Base-Base interactions energy: -257.548 where: short stacking energy: -120.867 Base-Backbone interact. energy: 1.526 local terms energy: -105.508097 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -19.015 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: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -142.402166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.402166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.402166 (E_RNA) where: Base-Base interactions energy: -48.325 where: short stacking energy: -32.373 Base-Backbone interact. energy: -0.552 local terms energy: -93.525104 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -4.802 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: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -117.924303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.924303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.924303 (E_RNA) where: Base-Base interactions energy: -47.908 where: short stacking energy: -37.307 Base-Backbone interact. energy: -1.105 local terms energy: -69.075965 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -10.915 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: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -608.722792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.722792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.722792 (E_RNA) where: Base-Base interactions energy: -440.400 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.001 local terms energy: -168.322659 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -51.809 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -595.770453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.770453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.770453 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -161.802 Base-Backbone interact. energy: -0.000 local terms energy: -161.436571 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -47.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -594.503816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.503816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503816 (E_RNA) where: Base-Base interactions energy: -434.604 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.001 local terms energy: -159.898462 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -508.369083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.369083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.369083 (E_RNA) where: Base-Base interactions energy: -375.808 where: short stacking energy: -147.075 Base-Backbone interact. energy: 2.219 local terms energy: -134.779265 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -438.374944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.374944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.374944 (E_RNA) where: Base-Base interactions energy: -298.386 where: short stacking energy: -120.972 Base-Backbone interact. energy: -0.600 local terms energy: -139.388580 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -427.575530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.575530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.575530 (E_RNA) where: Base-Base interactions energy: -305.173 where: short stacking energy: -128.931 Base-Backbone interact. energy: -0.184 local terms energy: -122.218986 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -32.468 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: 7, replica: 7 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -336.699293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.699293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.699293 (E_RNA) where: Base-Base interactions energy: -221.229 where: short stacking energy: -88.852 Base-Backbone interact. energy: -1.036 local terms energy: -114.434617 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -376.524193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.524193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.524193 (E_RNA) where: Base-Base interactions energy: -262.166 where: short stacking energy: -107.149 Base-Backbone interact. energy: -0.521 local terms energy: -113.837107 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.438 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -140.225211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.225211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.225211 (E_RNA) where: Base-Base interactions energy: -49.845 where: short stacking energy: -34.027 Base-Backbone interact. energy: -0.372 local terms energy: -90.007784 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -3.711 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: 259 Temperature: 1.350000 Total energy: -132.823699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.823699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.823699 (E_RNA) where: Base-Base interactions energy: -58.169 where: short stacking energy: -47.275 Base-Backbone interact. energy: 0.294 local terms energy: -74.948573 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -603.430975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.430975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.430975 (E_RNA) where: Base-Base interactions energy: -438.496 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.006 local terms energy: -164.928836 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.545 tors. eta vs tors. theta energy: -50.608 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: 260 Temperature: 0.950000 Total energy: -596.713322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.713322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.713322 (E_RNA) where: Base-Base interactions energy: -438.072 where: short stacking energy: -164.779 Base-Backbone interact. energy: -0.001 local terms energy: -158.640015 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -584.171511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.171511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.171511 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.014 local terms energy: -155.287149 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -499.235472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.235472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.235472 (E_RNA) where: Base-Base interactions energy: -363.324 where: short stacking energy: -138.539 Base-Backbone interact. energy: -1.119 local terms energy: -134.792569 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -441.933350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.933350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.933350 (E_RNA) where: Base-Base interactions energy: -308.244 where: short stacking energy: -127.145 Base-Backbone interact. energy: -0.835 local terms energy: -132.853772 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: -29.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -428.107858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.107858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.107858 (E_RNA) where: Base-Base interactions energy: -295.857 where: short stacking energy: -129.548 Base-Backbone interact. energy: 1.703 local terms energy: -133.954002 where: bonds (distance) C4'-P energy: -26.390 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -31.103 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: 7 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -339.152002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.152002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.152002 (E_RNA) where: Base-Base interactions energy: -231.349 where: short stacking energy: -93.695 Base-Backbone interact. energy: 0.254 local terms energy: -108.057036 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -23.956 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: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -373.619061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.619061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.619061 (E_RNA) where: Base-Base interactions energy: -252.408 where: short stacking energy: -107.081 Base-Backbone interact. energy: -0.182 local terms energy: -121.028854 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -29.200 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -26.002 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: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -150.986083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.986083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.986083 (E_RNA) where: Base-Base interactions energy: -64.626 where: short stacking energy: -53.649 Base-Backbone interact. energy: 1.581 local terms energy: -87.941493 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -129.297187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.297187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.297187 (E_RNA) where: Base-Base interactions energy: -44.409 where: short stacking energy: -34.567 Base-Backbone interact. energy: -0.010 local terms energy: -86.627952 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -29.218 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -4.314 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -603.780326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.780326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.780326 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -167.868 Base-Backbone interact. energy: -0.281 local terms energy: -162.227295 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -590.679434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.679434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.679434 (E_RNA) where: Base-Base interactions energy: -430.947 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.001 local terms energy: -159.731488 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -593.010922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.010922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.010922 (E_RNA) where: Base-Base interactions energy: -435.906 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.001 local terms energy: -157.103825 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -24.405 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: 4, replica: 8 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -506.189570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.189570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.189570 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -138.294 Base-Backbone interact. energy: 2.450 local terms energy: -137.437846 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -36.595 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: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -415.017419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.017419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.017419 (E_RNA) where: Base-Base interactions energy: -287.370 where: short stacking energy: -120.544 Base-Backbone interact. energy: 0.673 local terms energy: -128.320422 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -33.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -343.173982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173982 (E_RNA) where: Base-Base interactions energy: -226.861 where: short stacking energy: -106.559 Base-Backbone interact. energy: -0.432 local terms energy: -115.881276 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -415.448365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.448365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.448365 (E_RNA) where: Base-Base interactions energy: -280.382 where: short stacking energy: -116.233 Base-Backbone interact. energy: -0.315 local terms energy: -134.750939 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -35.764 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: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -348.836726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.836726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.836726 (E_RNA) where: Base-Base interactions energy: -231.716 where: short stacking energy: -87.650 Base-Backbone interact. energy: -1.050 local terms energy: -116.069971 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -21.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -127.557412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.557412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.557412 (E_RNA) where: Base-Base interactions energy: -50.411 where: short stacking energy: -39.384 Base-Backbone interact. energy: -1.570 local terms energy: -75.576226 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: 2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -175.536771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.536771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.536771 (E_RNA) where: Base-Base interactions energy: -92.567 where: short stacking energy: -46.540 Base-Backbone interact. energy: -0.020 local terms energy: -83.947795 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -605.646987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.646987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.646987 (E_RNA) where: Base-Base interactions energy: -442.516 where: short stacking energy: -169.313 Base-Backbone interact. energy: -0.033 local terms energy: -163.098446 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -51.341 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -600.039975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.039975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.039975 (E_RNA) where: Base-Base interactions energy: -429.243 where: short stacking energy: -164.067 Base-Backbone interact. energy: -0.001 local terms energy: -170.796117 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -34.546 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -50.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -584.783333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.783333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.783333 (E_RNA) where: Base-Base interactions energy: -428.059 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.001 local terms energy: -156.723505 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -517.719119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.719119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.719119 (E_RNA) where: Base-Base interactions energy: -376.718 where: short stacking energy: -141.312 Base-Backbone interact. energy: 1.078 local terms energy: -142.079730 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -432.542003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.542003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.542003 (E_RNA) where: Base-Base interactions energy: -303.462 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.542 local terms energy: -128.538758 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -39.547 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: 7 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -354.238884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.238884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.238884 (E_RNA) where: Base-Base interactions energy: -232.372 where: short stacking energy: -94.844 Base-Backbone interact. energy: -0.596 local terms energy: -121.270951 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -18.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -403.036347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.036347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.036347 (E_RNA) where: Base-Base interactions energy: -271.238 where: short stacking energy: -113.416 Base-Backbone interact. energy: 0.138 local terms energy: -131.935851 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -26.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -360.415528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.415528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.415528 (E_RNA) where: Base-Base interactions energy: -252.829 where: short stacking energy: -89.841 Base-Backbone interact. energy: -0.062 local terms energy: -107.524356 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -202.679167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.679167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.679167 (E_RNA) where: Base-Base interactions energy: -109.065 where: short stacking energy: -57.595 Base-Backbone interact. energy: 0.078 local terms energy: -93.692329 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -118.971548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.971548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.971548 (E_RNA) where: Base-Base interactions energy: -41.783 where: short stacking energy: -18.425 Base-Backbone interact. energy: 0.315 local terms energy: -77.503999 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: 9.167 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: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -602.944895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944895 (E_RNA) where: Base-Base interactions energy: -441.241 where: short stacking energy: -168.688 Base-Backbone interact. energy: -0.156 local terms energy: -161.547790 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -594.644797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.644797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.644797 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -170.274 Base-Backbone interact. energy: -0.001 local terms energy: -157.956587 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -582.880087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.880087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.880087 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.001 local terms energy: -156.554892 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -502.489012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.489012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.489012 (E_RNA) where: Base-Base interactions energy: -368.542 where: short stacking energy: -137.745 Base-Backbone interact. energy: -0.215 local terms energy: -133.731592 where: bonds (distance) C4'-P energy: -25.276 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -34.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -441.665920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.665920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.665920 (E_RNA) where: Base-Base interactions energy: -308.372 where: short stacking energy: -126.345 Base-Backbone interact. energy: 0.274 local terms energy: -133.567782 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -423.802222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.802222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.802222 (E_RNA) where: Base-Base interactions energy: -301.363 where: short stacking energy: -119.681 Base-Backbone interact. energy: -1.271 local terms energy: -121.168559 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -329.981242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.981242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.981242 (E_RNA) where: Base-Base interactions energy: -210.096 where: short stacking energy: -96.856 Base-Backbone interact. energy: 0.697 local terms energy: -120.582421 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -22.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -334.825185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.825185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.825185 (E_RNA) where: Base-Base interactions energy: -227.334 where: short stacking energy: -84.940 Base-Backbone interact. energy: -0.492 local terms energy: -106.998719 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -26.686 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -19.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -204.945782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.945782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.945782 (E_RNA) where: Base-Base interactions energy: -107.629 where: short stacking energy: -54.232 Base-Backbone interact. energy: -0.448 local terms energy: -96.868729 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -3.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -126.820824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.820824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.820824 (E_RNA) where: Base-Base interactions energy: -58.779 where: short stacking energy: -48.712 Base-Backbone interact. energy: 3.322 local terms energy: -71.594057 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -25.615 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: 5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -604.002287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.002287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.002287 (E_RNA) where: Base-Base interactions energy: -442.739 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.000 local terms energy: -161.263307 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -28.077 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -594.711621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.711621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.711621 (E_RNA) where: Base-Base interactions energy: -439.675 where: short stacking energy: -168.042 Base-Backbone interact. energy: -0.300 local terms energy: -154.736873 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -584.626789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.626789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.626789 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -163.092 Base-Backbone interact. energy: -0.004 local terms energy: -158.851991 where: bonds (distance) C4'-P energy: -28.135 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -508.302831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.302831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.302831 (E_RNA) where: Base-Base interactions energy: -367.557 where: short stacking energy: -144.834 Base-Backbone interact. energy: 1.508 local terms energy: -142.254465 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -38.209 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: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -430.986472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.986472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.986472 (E_RNA) where: Base-Base interactions energy: -296.929 where: short stacking energy: -121.382 Base-Backbone interact. energy: -1.100 local terms energy: -132.958386 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -418.550260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.550260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.550260 (E_RNA) where: Base-Base interactions energy: -301.997 where: short stacking energy: -124.508 Base-Backbone interact. energy: -1.738 local terms energy: -114.816008 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -31.913 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: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -336.168733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.168733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.168733 (E_RNA) where: Base-Base interactions energy: -228.663 where: short stacking energy: -81.238 Base-Backbone interact. energy: -1.602 local terms energy: -105.903067 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -26.528 flat angles C4'-P-C4' energy: -20.303 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -19.458 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: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -315.267434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.267434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.267434 (E_RNA) where: Base-Base interactions energy: -200.636 where: short stacking energy: -84.499 Base-Backbone interact. energy: 1.572 local terms energy: -116.203641 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -22.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -187.904742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.904742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.904742 (E_RNA) where: Base-Base interactions energy: -102.516 where: short stacking energy: -59.845 Base-Backbone interact. energy: -0.248 local terms energy: -85.141335 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -0.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -126.662580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.662580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.662580 (E_RNA) where: Base-Base interactions energy: -47.187 where: short stacking energy: -43.227 Base-Backbone interact. energy: 2.549 local terms energy: -82.324380 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: 4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -598.690897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.690897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.690897 (E_RNA) where: Base-Base interactions energy: -444.874 where: short stacking energy: -174.824 Base-Backbone interact. energy: -0.001 local terms energy: -153.816447 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -24.900 tors. eta vs tors. theta energy: -49.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -590.697545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.697545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.697545 (E_RNA) where: Base-Base interactions energy: -428.413 where: short stacking energy: -159.796 Base-Backbone interact. energy: -0.000 local terms energy: -162.299693 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -591.115286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.115286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115286 (E_RNA) where: Base-Base interactions energy: -430.115 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.282 local terms energy: -160.718116 where: bonds (distance) C4'-P energy: -28.166 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -515.807518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.807518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.807518 (E_RNA) where: Base-Base interactions energy: -379.361 where: short stacking energy: -139.548 Base-Backbone interact. energy: -0.003 local terms energy: -136.444121 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -437.221148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.221148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.221148 (E_RNA) where: Base-Base interactions energy: -299.324 where: short stacking energy: -130.139 Base-Backbone interact. energy: -0.145 local terms energy: -138.154866 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -430.566351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.566351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.566351 (E_RNA) where: Base-Base interactions energy: -299.013 where: short stacking energy: -123.473 Base-Backbone interact. energy: -0.442 local terms energy: -131.111663 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -34.812 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: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -345.922037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.922037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.922037 (E_RNA) where: Base-Base interactions energy: -231.831 where: short stacking energy: -108.256 Base-Backbone interact. energy: -0.970 local terms energy: -113.120400 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -26.275 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -317.044642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.044642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.044642 (E_RNA) where: Base-Base interactions energy: -211.530 where: short stacking energy: -88.662 Base-Backbone interact. energy: 1.938 local terms energy: -108.193391 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -15.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -194.558027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.558027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.558027 (E_RNA) where: Base-Base interactions energy: -91.342 where: short stacking energy: -56.588 Base-Backbone interact. energy: -0.498 local terms energy: -102.718172 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -34.317 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -6.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -135.868454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.868454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.868454 (E_RNA) where: Base-Base interactions energy: -52.387 where: short stacking energy: -41.240 Base-Backbone interact. energy: -0.648 local terms energy: -82.833445 where: bonds (distance) C4'-P energy: -19.491 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -0.123 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: 1, replica: 1 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -596.200361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.200361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.200361 (E_RNA) where: Base-Base interactions energy: -431.887 where: short stacking energy: -162.462 Base-Backbone interact. energy: -0.003 local terms energy: -164.410469 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -25.472 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: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -594.223944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.223944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.223944 (E_RNA) where: Base-Base interactions energy: -429.074 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.197 local terms energy: -164.953273 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -22.534 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -590.574544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.574544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.574544 (E_RNA) where: Base-Base interactions energy: -430.743 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.000 local terms energy: -159.830758 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -23.381 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -522.725396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.725396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.725396 (E_RNA) where: Base-Base interactions energy: -380.108 where: short stacking energy: -141.999 Base-Backbone interact. energy: -0.399 local terms energy: -142.218311 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -35.776 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: 3 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -433.910760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.910760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.910760 (E_RNA) where: Base-Base interactions energy: -307.351 where: short stacking energy: -139.503 Base-Backbone interact. energy: 1.485 local terms energy: -128.044723 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -34.072 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -408.972325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.972325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.972325 (E_RNA) where: Base-Base interactions energy: -275.807 where: short stacking energy: -115.676 Base-Backbone interact. energy: -0.042 local terms energy: -133.123393 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -21.295 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: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -357.782461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.782461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.782461 (E_RNA) where: Base-Base interactions energy: -239.348 where: short stacking energy: -103.305 Base-Backbone interact. energy: 0.967 local terms energy: -119.400946 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -24.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -317.899652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.899652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.899652 (E_RNA) where: Base-Base interactions energy: -216.091 where: short stacking energy: -90.961 Base-Backbone interact. energy: -0.931 local terms energy: -100.877868 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -17.016 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -14.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -196.396647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.396647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.396647 (E_RNA) where: Base-Base interactions energy: -100.489 where: short stacking energy: -50.008 Base-Backbone interact. energy: -0.250 local terms energy: -95.658202 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -7.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -131.606469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.606469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.606469 (E_RNA) where: Base-Base interactions energy: -49.921 where: short stacking energy: -40.252 Base-Backbone interact. energy: -1.624 local terms energy: -80.060803 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -596.599710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.599710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.599710 (E_RNA) where: Base-Base interactions energy: -436.315 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.169 local terms energy: -160.135052 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -26.434 tors. eta vs tors. theta energy: -50.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -598.510531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.510531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.510531 (E_RNA) where: Base-Base interactions energy: -436.961 where: short stacking energy: -166.615 Base-Backbone interact. energy: -0.008 local terms energy: -161.541484 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -598.639488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.639488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.639488 (E_RNA) where: Base-Base interactions energy: -433.417 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.123 local terms energy: -165.100156 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -31.338 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -25.068 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -521.146439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.146439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.146439 (E_RNA) where: Base-Base interactions energy: -382.643 where: short stacking energy: -140.410 Base-Backbone interact. energy: 2.717 local terms energy: -141.219641 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -421.533675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.533675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.533675 (E_RNA) where: Base-Base interactions energy: -282.069 where: short stacking energy: -123.592 Base-Backbone interact. energy: -0.384 local terms energy: -139.802258 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -32.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -362.516421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.516421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.516421 (E_RNA) where: Base-Base interactions energy: -242.691 where: short stacking energy: -107.799 Base-Backbone interact. energy: -1.531 local terms energy: -118.293948 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -23.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -382.284339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.284339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.284339 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.079 local terms energy: -125.240915 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -21.613 tors. eta vs tors. theta energy: -27.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -322.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.267304 (E_RNA) where: Base-Base interactions energy: -204.781 where: short stacking energy: -94.977 Base-Backbone interact. energy: -0.135 local terms energy: -118.219642 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -19.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -144.082791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.082791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.082791 (E_RNA) where: Base-Base interactions energy: -61.123 where: short stacking energy: -45.204 Base-Backbone interact. energy: 0.270 local terms energy: -83.229793 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -1.840 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: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -135.065845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.065845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.065845 (E_RNA) where: Base-Base interactions energy: -56.270 where: short stacking energy: -44.238 Base-Backbone interact. energy: 1.089 local terms energy: -79.884167 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: 5.396 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: 1 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -607.352540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.352540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.352540 (E_RNA) where: Base-Base interactions energy: -441.770 where: short stacking energy: -167.393 Base-Backbone interact. energy: -0.001 local terms energy: -166.141659 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -597.891488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.891488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.891488 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.041 local terms energy: -168.466245 where: bonds (distance) C4'-P energy: -29.830 bonds (distance) P-C4' energy: -31.176 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -50.743 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: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -587.631643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.631643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.631643 (E_RNA) where: Base-Base interactions energy: -431.278 where: short stacking energy: -165.452 Base-Backbone interact. energy: -0.244 local terms energy: -156.110091 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -49.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -509.216108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.216108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.216108 (E_RNA) where: Base-Base interactions energy: -368.519 where: short stacking energy: -143.770 Base-Backbone interact. energy: -0.121 local terms energy: -140.576524 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -431.734100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.734100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.734100 (E_RNA) where: Base-Base interactions energy: -312.692 where: short stacking energy: -127.392 Base-Backbone interact. energy: 1.147 local terms energy: -120.901807 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -20.879 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -372.859971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.859971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.859971 (E_RNA) where: Base-Base interactions energy: -253.882 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.765 local terms energy: -118.212781 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -29.683 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: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -400.522167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.522167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.522167 (E_RNA) where: Base-Base interactions energy: -291.626 where: short stacking energy: -123.247 Base-Backbone interact. energy: -0.212 local terms energy: -108.684162 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -8.954 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: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -318.567047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.567047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.567047 (E_RNA) where: Base-Base interactions energy: -205.766 where: short stacking energy: -96.039 Base-Backbone interact. energy: 0.806 local terms energy: -113.607355 where: bonds (distance) C4'-P energy: -20.914 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -131.652118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.652118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.652118 (E_RNA) where: Base-Base interactions energy: -54.190 where: short stacking energy: -41.779 Base-Backbone interact. energy: -0.616 local terms energy: -77.188822 where: bonds (distance) C4'-P energy: -16.162 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -13.345 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: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -139.269038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.269038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.269038 (E_RNA) where: Base-Base interactions energy: -68.450 where: short stacking energy: -43.822 Base-Backbone interact. energy: -1.022 local terms energy: -69.797103 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -5.265 tors. eta vs tors. theta energy: 0.677 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: 269 Temperature: 0.900000 Total energy: -608.407469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.407469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407469 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.001 local terms energy: -163.196523 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -49.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -609.271827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.271827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.271827 (E_RNA) where: Base-Base interactions energy: -444.295 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.156 local terms energy: -164.820137 where: bonds (distance) C4'-P energy: -31.081 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -21.113 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -585.996660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.996660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.996660 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -169.934 Base-Backbone interact. energy: -0.041 local terms energy: -156.128650 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.743 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: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -513.283951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.283951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.283951 (E_RNA) where: Base-Base interactions energy: -379.433 where: short stacking energy: -134.945 Base-Backbone interact. energy: -0.268 local terms energy: -133.582702 where: bonds (distance) C4'-P energy: -30.140 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -35.690 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: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -420.210598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.210598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.210598 (E_RNA) where: Base-Base interactions energy: -296.588 where: short stacking energy: -111.472 Base-Backbone interact. energy: -0.094 local terms energy: -123.528585 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -25.283 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: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -441.198726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.198726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.198726 (E_RNA) where: Base-Base interactions energy: -297.489 where: short stacking energy: -132.968 Base-Backbone interact. energy: -0.565 local terms energy: -143.144709 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -38.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -379.007324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.007324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.007324 (E_RNA) where: Base-Base interactions energy: -259.995 where: short stacking energy: -121.872 Base-Backbone interact. energy: -0.557 local terms energy: -118.665005 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -25.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -333.674009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.674009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.674009 (E_RNA) where: Base-Base interactions energy: -214.210 where: short stacking energy: -100.506 Base-Backbone interact. energy: -0.433 local terms energy: -120.565148 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -21.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.534 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -172.398800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.398800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.398800 (E_RNA) where: Base-Base interactions energy: -85.852 where: short stacking energy: -54.041 Base-Backbone interact. energy: -0.215 local terms energy: -86.331828 where: bonds (distance) C4'-P energy: -22.824 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -8.818 tors. eta vs tors. theta energy: -4.909 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: 269 Temperature: 1.350000 Total energy: -135.213269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.213269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.213269 (E_RNA) where: Base-Base interactions energy: -47.702 where: short stacking energy: -36.996 Base-Backbone interact. energy: -0.580 local terms energy: -86.931117 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -30.864 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: 5.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -601.773308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.773308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.773308 (E_RNA) where: Base-Base interactions energy: -441.272 where: short stacking energy: -167.698 Base-Backbone interact. energy: -0.001 local terms energy: -160.500497 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.754 flat angles P-C4'-P energy: -22.511 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: 1 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -595.008627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.008627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.008627 (E_RNA) where: Base-Base interactions energy: -430.354 where: short stacking energy: -159.270 Base-Backbone interact. energy: -0.021 local terms energy: -164.633530 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -597.740839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.740839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.740839 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.001 local terms energy: -165.239612 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -50.652 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: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -517.077733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.077733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.077733 (E_RNA) where: Base-Base interactions energy: -369.366 where: short stacking energy: -140.146 Base-Backbone interact. energy: -0.102 local terms energy: -147.610112 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -36.768 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: 5, replica: 10 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -495.728011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.728011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.728011 (E_RNA) where: Base-Base interactions energy: -355.758 where: short stacking energy: -143.977 Base-Backbone interact. energy: -0.721 local terms energy: -139.990998 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -422.240055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.240055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.240055 (E_RNA) where: Base-Base interactions energy: -285.939 where: short stacking energy: -116.758 Base-Backbone interact. energy: -1.269 local terms energy: -135.032252 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -392.712908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.712908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.712908 (E_RNA) where: Base-Base interactions energy: -279.650 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.952 local terms energy: -112.111676 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -25.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -303.495732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.495732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.495732 (E_RNA) where: Base-Base interactions energy: -186.463 where: short stacking energy: -81.213 Base-Backbone interact. energy: -0.615 local terms energy: -116.417774 where: bonds (distance) C4'-P energy: -30.026 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -13.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -148.414502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.414502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.414502 (E_RNA) where: Base-Base interactions energy: -60.727 where: short stacking energy: -47.746 Base-Backbone interact. energy: -0.397 local terms energy: -87.290310 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -1.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -206.123542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.123542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.123542 (E_RNA) where: Base-Base interactions energy: -118.367 where: short stacking energy: -56.181 Base-Backbone interact. energy: -0.650 local terms energy: -87.106337 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -29.635 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -12.866 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: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -608.937955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.937955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.937955 (E_RNA) where: Base-Base interactions energy: -438.245 where: short stacking energy: -166.790 Base-Backbone interact. energy: -0.002 local terms energy: -170.691326 where: bonds (distance) C4'-P energy: -30.904 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -50.812 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: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -593.880452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.880452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.880452 (E_RNA) where: Base-Base interactions energy: -430.913 where: short stacking energy: -163.367 Base-Backbone interact. energy: -0.010 local terms energy: -162.957373 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -49.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -583.643508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.643508 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.001 local terms energy: -151.130438 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -50.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -500.120472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.120472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.120472 (E_RNA) where: Base-Base interactions energy: -372.378 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.614 local terms energy: -127.128023 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -34.892 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: 10 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -503.544993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.544993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.544993 (E_RNA) where: Base-Base interactions energy: -360.369 where: short stacking energy: -147.361 Base-Backbone interact. energy: -0.465 local terms energy: -142.710678 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -23.103 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: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -409.575601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.575601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.575601 (E_RNA) where: Base-Base interactions energy: -285.560 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.587 local terms energy: -123.429015 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -31.256 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: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -419.626584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.626584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.626584 (E_RNA) where: Base-Base interactions energy: -300.255 where: short stacking energy: -138.424 Base-Backbone interact. energy: -1.383 local terms energy: -118.029567 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -311.066500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.066500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.066500 (E_RNA) where: Base-Base interactions energy: -195.468 where: short stacking energy: -83.978 Base-Backbone interact. energy: -0.336 local terms energy: -115.409654 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -19.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -144.958681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.958681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.958681 (E_RNA) where: Base-Base interactions energy: -66.559 where: short stacking energy: -43.164 Base-Backbone interact. energy: -0.062 local terms energy: -78.337886 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: 3.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -206.493096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.493096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.493096 (E_RNA) where: Base-Base interactions energy: -113.055 where: short stacking energy: -59.185 Base-Backbone interact. energy: -1.051 local terms energy: -92.387248 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -9.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -612.090019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.090019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.090019 (E_RNA) where: Base-Base interactions energy: -445.756 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.000 local terms energy: -166.333755 where: bonds (distance) C4'-P energy: -27.010 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -24.583 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: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -598.765208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.765208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.765208 (E_RNA) where: Base-Base interactions energy: -431.353 where: short stacking energy: -163.702 Base-Backbone interact. energy: -0.002 local terms energy: -167.410209 where: bonds (distance) C4'-P energy: -31.352 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -24.216 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: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -585.260627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.260627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.260627 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -161.990 Base-Backbone interact. energy: -0.003 local terms energy: -162.800172 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -34.000 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -50.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -498.914189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.914189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.914189 (E_RNA) where: Base-Base interactions energy: -364.544 where: short stacking energy: -131.238 Base-Backbone interact. energy: -1.803 local terms energy: -132.567817 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -30.784 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: 5, replica: 10 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -501.476577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.476577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.476577 (E_RNA) where: Base-Base interactions energy: -353.317 where: short stacking energy: -138.250 Base-Backbone interact. energy: -0.770 local terms energy: -147.390039 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -400.769173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.769173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.769173 (E_RNA) where: Base-Base interactions energy: -266.680 where: short stacking energy: -120.584 Base-Backbone interact. energy: -1.123 local terms energy: -134.584273 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -33.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -387.628537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.628537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.628537 (E_RNA) where: Base-Base interactions energy: -263.970 where: short stacking energy: -103.451 Base-Backbone interact. energy: -0.368 local terms energy: -123.339041 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -319.578517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.578517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.578517 (E_RNA) where: Base-Base interactions energy: -208.618 where: short stacking energy: -87.565 Base-Backbone interact. energy: 1.650 local terms energy: -112.610463 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -15.180 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: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -230.939148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.939148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.939148 (E_RNA) where: Base-Base interactions energy: -135.382 where: short stacking energy: -61.063 Base-Backbone interact. energy: 1.391 local terms energy: -96.947975 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -5.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -131.566330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.566330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.566330 (E_RNA) where: Base-Base interactions energy: -41.632 where: short stacking energy: -37.882 Base-Backbone interact. energy: -0.401 local terms energy: -89.533557 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -15.285 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: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -597.818592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.818592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.818592 (E_RNA) where: Base-Base interactions energy: -440.956 where: short stacking energy: -168.131 Base-Backbone interact. energy: -0.000 local terms energy: -156.861962 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -47.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -599.581077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.581077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.581077 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -163.940 Base-Backbone interact. energy: -0.001 local terms energy: -168.865694 where: bonds (distance) C4'-P energy: -31.697 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -35.616 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -49.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -596.864705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.864705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.864705 (E_RNA) where: Base-Base interactions energy: -434.913 where: short stacking energy: -165.097 Base-Backbone interact. energy: -0.000 local terms energy: -161.951675 where: bonds (distance) C4'-P energy: -28.260 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.627 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: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -567.429230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.429230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.429230 (E_RNA) where: Base-Base interactions energy: -432.575 where: short stacking energy: -164.113 Base-Backbone interact. energy: -0.001 local terms energy: -134.853311 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -27.909 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -502.846413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.846413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.846413 (E_RNA) where: Base-Base interactions energy: -365.348 where: short stacking energy: -135.671 Base-Backbone interact. energy: 0.529 local terms energy: -138.027098 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -397.352195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.352195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.352195 (E_RNA) where: Base-Base interactions energy: -285.282 where: short stacking energy: -100.936 Base-Backbone interact. energy: -0.563 local terms energy: -111.507734 where: bonds (distance) C4'-P energy: -24.434 bonds (distance) P-C4' energy: -27.045 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -394.734508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.734508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.734508 (E_RNA) where: Base-Base interactions energy: -287.794 where: short stacking energy: -115.809 Base-Backbone interact. energy: -0.777 local terms energy: -106.163129 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -22.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -296.900536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.900536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.900536 (E_RNA) where: Base-Base interactions energy: -189.347 where: short stacking energy: -74.956 Base-Backbone interact. energy: 2.252 local terms energy: -109.805283 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -14.270 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: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -205.394733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.394733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.394733 (E_RNA) where: Base-Base interactions energy: -108.601 where: short stacking energy: -49.572 Base-Backbone interact. energy: -0.513 local terms energy: -96.281036 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -129.390291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.390291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.390291 (E_RNA) where: Base-Base interactions energy: -54.031 where: short stacking energy: -37.698 Base-Backbone interact. energy: 2.402 local terms energy: -77.761451 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: 4.551 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: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -593.698946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.698946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.698946 (E_RNA) where: Base-Base interactions energy: -431.415 where: short stacking energy: -167.877 Base-Backbone interact. energy: -0.240 local terms energy: -162.043562 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -34.298 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -596.289628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.289628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.289628 (E_RNA) where: Base-Base interactions energy: -442.022 where: short stacking energy: -170.679 Base-Backbone interact. energy: -0.001 local terms energy: -154.266108 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -50.088 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: 10 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -581.272481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.272481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.272481 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -162.706 Base-Backbone interact. energy: -0.122 local terms energy: -152.366619 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.753 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -47.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -580.783496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.783496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.783496 (E_RNA) where: Base-Base interactions energy: -428.096 where: short stacking energy: -161.228 Base-Backbone interact. energy: -0.013 local terms energy: -152.674387 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -503.072438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.072438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.072438 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -129.570 Base-Backbone interact. energy: 0.500 local terms energy: -140.330602 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -399.603469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.603469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.603469 (E_RNA) where: Base-Base interactions energy: -274.739 where: short stacking energy: -111.512 Base-Backbone interact. energy: -1.181 local terms energy: -123.683682 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -15.614 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -336.923816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.923816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.923816 (E_RNA) where: Base-Base interactions energy: -219.524 where: short stacking energy: -95.397 Base-Backbone interact. energy: -1.017 local terms energy: -116.382203 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -33.648 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -307.366561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.366561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.366561 (E_RNA) where: Base-Base interactions energy: -190.607 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.083 local terms energy: -116.676698 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -20.248 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: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -232.941451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.941451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.941451 (E_RNA) where: Base-Base interactions energy: -130.619 where: short stacking energy: -64.326 Base-Backbone interact. energy: -0.106 local terms energy: -102.216051 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -9.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -150.381238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.381238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.381238 (E_RNA) where: Base-Base interactions energy: -62.138 where: short stacking energy: -55.366 Base-Backbone interact. energy: 1.115 local terms energy: -89.358701 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -6.217 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -602.554652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.554652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.554652 (E_RNA) where: Base-Base interactions energy: -435.327 where: short stacking energy: -168.891 Base-Backbone interact. energy: -0.157 local terms energy: -167.070206 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -30.917 flat angles C4'-P-C4' energy: -34.228 flat angles P-C4'-P energy: -23.574 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -594.327320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.327320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.327320 (E_RNA) where: Base-Base interactions energy: -435.644 where: short stacking energy: -164.805 Base-Backbone interact. energy: -0.122 local terms energy: -158.561562 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -46.281 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: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -585.645563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.645563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.645563 (E_RNA) where: Base-Base interactions energy: -426.601 where: short stacking energy: -166.771 Base-Backbone interact. energy: -0.412 local terms energy: -158.632418 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -19.294 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: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -582.516014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.516014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.516014 (E_RNA) where: Base-Base interactions energy: -428.823 where: short stacking energy: -159.826 Base-Backbone interact. energy: -0.002 local terms energy: -153.690272 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -502.351832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.351832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.351832 (E_RNA) where: Base-Base interactions energy: -371.188 where: short stacking energy: -136.995 Base-Backbone interact. energy: 1.660 local terms energy: -132.824586 where: bonds (distance) C4'-P energy: -28.891 bonds (distance) P-C4' energy: -26.283 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -33.020 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -412.789301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.789301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.789301 (E_RNA) where: Base-Base interactions energy: -277.179 where: short stacking energy: -114.469 Base-Backbone interact. energy: -0.954 local terms energy: -134.655980 where: bonds (distance) C4'-P energy: -27.812 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -31.983 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -354.416742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.416742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.416742 (E_RNA) where: Base-Base interactions energy: -230.749 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.311 local terms energy: -123.356781 where: bonds (distance) C4'-P energy: -29.405 bonds (distance) P-C4' energy: -27.984 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -23.880 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: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -324.072017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.072017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072017 (E_RNA) where: Base-Base interactions energy: -208.889 where: short stacking energy: -94.388 Base-Backbone interact. energy: -0.762 local terms energy: -114.421170 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -225.309143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.309143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.309143 (E_RNA) where: Base-Base interactions energy: -118.139 where: short stacking energy: -60.385 Base-Backbone interact. energy: 1.128 local terms energy: -109.005842 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -31.555 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -122.398660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.398660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.398660 (E_RNA) where: Base-Base interactions energy: -46.538 where: short stacking energy: -41.592 Base-Backbone interact. energy: 0.522 local terms energy: -76.382713 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -32.580 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -2.861 tors. eta vs tors. theta energy: 2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -603.612235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.612235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.612235 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.000 local terms energy: -166.436763 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -29.485 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -26.716 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -590.052378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.052378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.052378 (E_RNA) where: Base-Base interactions energy: -427.966 where: short stacking energy: -161.900 Base-Backbone interact. energy: -0.166 local terms energy: -161.919673 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -35.294 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -594.395687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.395687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.395687 (E_RNA) where: Base-Base interactions energy: -428.268 where: short stacking energy: -164.312 Base-Backbone interact. energy: -0.001 local terms energy: -166.127189 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -26.376 tors. eta vs tors. theta energy: -51.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -582.905063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.905063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.905063 (E_RNA) where: Base-Base interactions energy: -429.927 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.001 local terms energy: -152.976906 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -511.299765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.299765 (E_RNA) where: Base-Base interactions energy: -381.784 where: short stacking energy: -142.745 Base-Backbone interact. energy: 0.191 local terms energy: -129.707277 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -396.613595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.613595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.613595 (E_RNA) where: Base-Base interactions energy: -278.174 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.395 local terms energy: -118.349434 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -356.033357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.033357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.033357 (E_RNA) where: Base-Base interactions energy: -234.618 where: short stacking energy: -100.299 Base-Backbone interact. energy: -0.325 local terms energy: -121.152963 where: bonds (distance) C4'-P energy: -26.687 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -26.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -337.095364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.095364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.095364 (E_RNA) where: Base-Base interactions energy: -227.679 where: short stacking energy: -102.034 Base-Backbone interact. energy: -0.377 local terms energy: -109.040022 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -20.078 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -21.090 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: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -258.086330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.086330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.086330 (E_RNA) where: Base-Base interactions energy: -143.329 where: short stacking energy: -71.923 Base-Backbone interact. energy: -0.129 local terms energy: -114.715608 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -138.843902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.843902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.843902 (E_RNA) where: Base-Base interactions energy: -51.991 where: short stacking energy: -29.711 Base-Backbone interact. energy: -0.013 local terms energy: -86.839750 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -0.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -602.821823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.821823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.821823 (E_RNA) where: Base-Base interactions energy: -436.226 where: short stacking energy: -163.856 Base-Backbone interact. energy: -0.002 local terms energy: -166.594173 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -29.925 flat angles C4'-P-C4' energy: -33.457 flat angles P-C4'-P energy: -28.829 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -591.970694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.970694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.970694 (E_RNA) where: Base-Base interactions energy: -435.750 where: short stacking energy: -166.828 Base-Backbone interact. energy: -0.001 local terms energy: -156.220137 where: bonds (distance) C4'-P energy: -20.274 bonds (distance) P-C4' energy: -28.914 flat angles C4'-P-C4' energy: -32.337 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -582.612809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.612809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.612809 (E_RNA) where: Base-Base interactions energy: -416.287 where: short stacking energy: -156.138 Base-Backbone interact. energy: -0.244 local terms energy: -166.082631 where: bonds (distance) C4'-P energy: -30.549 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.905 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: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -576.576440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.576440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.576440 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -161.737 Base-Backbone interact. energy: -0.001 local terms energy: -157.868137 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -50.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -502.179956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.179956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.179956 (E_RNA) where: Base-Base interactions energy: -367.044 where: short stacking energy: -132.631 Base-Backbone interact. energy: -0.729 local terms energy: -134.407582 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -393.178864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.178864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.178864 (E_RNA) where: Base-Base interactions energy: -273.122 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.657 local terms energy: -119.588093 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -367.175099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.175099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.175099 (E_RNA) where: Base-Base interactions energy: -239.378 where: short stacking energy: -109.153 Base-Backbone interact. energy: -0.516 local terms energy: -127.280950 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -312.873662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.873662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.873662 (E_RNA) where: Base-Base interactions energy: -201.984 where: short stacking energy: -90.568 Base-Backbone interact. energy: -1.204 local terms energy: -109.686041 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -10.818 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -263.710443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.710443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.710443 (E_RNA) where: Base-Base interactions energy: -174.177 where: short stacking energy: -75.191 Base-Backbone interact. energy: -0.645 local terms energy: -90.465060 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -7.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.576 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -149.770559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.770559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.770559 (E_RNA) where: Base-Base interactions energy: -50.481 where: short stacking energy: -48.545 Base-Backbone interact. energy: -0.112 local terms energy: -99.476487 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -608.809059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.809059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.809059 (E_RNA) where: Base-Base interactions energy: -450.918 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.000 local terms energy: -157.891109 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -49.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -596.426705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.426705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.426705 (E_RNA) where: Base-Base interactions energy: -432.973 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.001 local terms energy: -163.452364 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -35.191 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -50.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -596.278946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.278946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.278946 (E_RNA) where: Base-Base interactions energy: -429.918 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.001 local terms energy: -166.360259 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -26.424 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -580.776116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.776116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.776116 (E_RNA) where: Base-Base interactions energy: -431.594 where: short stacking energy: -165.378 Base-Backbone interact. energy: -0.045 local terms energy: -149.136670 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -48.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -509.754635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.754635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.754635 (E_RNA) where: Base-Base interactions energy: -366.695 where: short stacking energy: -142.189 Base-Backbone interact. energy: 0.247 local terms energy: -143.305905 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -27.538 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -386.480264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.480264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.480264 (E_RNA) where: Base-Base interactions energy: -267.543 where: short stacking energy: -101.824 Base-Backbone interact. energy: -0.038 local terms energy: -119.621041 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -29.856 flat angles P-C4'-P energy: -17.095 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: 0.722 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -361.958856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.958856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.958856 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -99.657 Base-Backbone interact. energy: -0.784 local terms energy: -119.006762 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -26.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -308.323166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.323166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.323166 (E_RNA) where: Base-Base interactions energy: -203.571 where: short stacking energy: -96.967 Base-Backbone interact. energy: -0.387 local terms energy: -104.365085 where: bonds (distance) C4'-P energy: -19.400 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -17.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -155.186424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.186424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.186424 (E_RNA) where: Base-Base interactions energy: -64.650 where: short stacking energy: -31.490 Base-Backbone interact. energy: -0.264 local terms energy: -90.272656 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: 3.449 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: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -237.656165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.656165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.656165 (E_RNA) where: Base-Base interactions energy: -146.926 where: short stacking energy: -61.688 Base-Backbone interact. energy: -0.463 local terms energy: -90.266590 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -13.772 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: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -601.303763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.303763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.303763 (E_RNA) where: Base-Base interactions energy: -441.398 where: short stacking energy: -173.114 Base-Backbone interact. energy: -0.003 local terms energy: -159.903483 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -590.464982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.464982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.464982 (E_RNA) where: Base-Base interactions energy: -431.010 where: short stacking energy: -162.889 Base-Backbone interact. energy: -0.005 local terms energy: -159.450150 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -32.251 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -596.812795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.812795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.812795 (E_RNA) where: Base-Base interactions energy: -437.241 where: short stacking energy: -168.793 Base-Backbone interact. energy: -0.001 local terms energy: -159.571178 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -29.155 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -584.896046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.896046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.896046 (E_RNA) where: Base-Base interactions energy: -430.866 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.588 local terms energy: -153.880457 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -506.585121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.585121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.585121 (E_RNA) where: Base-Base interactions energy: -370.776 where: short stacking energy: -140.728 Base-Backbone interact. energy: -0.664 local terms energy: -135.145690 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -16.825 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: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -382.310473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.310473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.310473 (E_RNA) where: Base-Base interactions energy: -266.942 where: short stacking energy: -111.313 Base-Backbone interact. energy: -0.534 local terms energy: -114.835236 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -17.833 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -364.553928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.553928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.553928 (E_RNA) where: Base-Base interactions energy: -242.117 where: short stacking energy: -100.430 Base-Backbone interact. energy: -0.545 local terms energy: -121.891888 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -316.510955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.510955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.510955 (E_RNA) where: Base-Base interactions energy: -212.489 where: short stacking energy: -100.418 Base-Backbone interact. energy: -1.374 local terms energy: -102.647612 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -148.418918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.418918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.418918 (E_RNA) where: Base-Base interactions energy: -64.710 where: short stacking energy: -64.710 Base-Backbone interact. energy: -0.505 local terms energy: -84.984997 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.781 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -252.976846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.976846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.976846 (E_RNA) where: Base-Base interactions energy: -144.230 where: short stacking energy: -74.229 Base-Backbone interact. energy: -1.020 local terms energy: -107.727245 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -31.645 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -15.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -602.903588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.903588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.903588 (E_RNA) where: Base-Base interactions energy: -437.975 where: short stacking energy: -163.951 Base-Backbone interact. energy: -0.001 local terms energy: -164.927283 where: bonds (distance) C4'-P energy: -33.893 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -23.713 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -596.615806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.615806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.615806 (E_RNA) where: Base-Base interactions energy: -436.791 where: short stacking energy: -167.333 Base-Backbone interact. energy: -0.002 local terms energy: -159.822524 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -33.573 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -51.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -585.560987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.560987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.560987 (E_RNA) where: Base-Base interactions energy: -429.151 where: short stacking energy: -160.353 Base-Backbone interact. energy: -0.001 local terms energy: -156.409711 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.598 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: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -586.453901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.453901 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.001 local terms energy: -161.021477 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -26.997 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: 5, replica: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -502.932776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.932776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.932776 (E_RNA) where: Base-Base interactions energy: -364.231 where: short stacking energy: -134.554 Base-Backbone interact. energy: -1.167 local terms energy: -137.534567 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -25.859 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -391.523458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.523458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.523458 (E_RNA) where: Base-Base interactions energy: -251.484 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.097 local terms energy: -143.030174 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -26.935 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.087 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -341.671941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.671941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.671941 (E_RNA) where: Base-Base interactions energy: -232.435 where: short stacking energy: -96.297 Base-Backbone interact. energy: -1.873 local terms energy: -107.364066 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -24.697 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -327.568637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.568637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.568637 (E_RNA) where: Base-Base interactions energy: -203.905 where: short stacking energy: -92.287 Base-Backbone interact. energy: 0.184 local terms energy: -123.847961 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -22.793 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: 9, replica: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -235.979650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.979650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.979650 (E_RNA) where: Base-Base interactions energy: -146.636 where: short stacking energy: -60.553 Base-Backbone interact. energy: -0.593 local terms energy: -88.750809 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -7.547 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: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -141.655178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.655178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.655178 (E_RNA) where: Base-Base interactions energy: -54.891 where: short stacking energy: -51.660 Base-Backbone interact. energy: 0.963 local terms energy: -87.727492 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -8.833 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -601.792895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.792895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.792895 (E_RNA) where: Base-Base interactions energy: -434.317 where: short stacking energy: -165.061 Base-Backbone interact. energy: -0.157 local terms energy: -167.319518 where: bonds (distance) C4'-P energy: -31.477 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -51.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -599.612343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.612343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.612343 (E_RNA) where: Base-Base interactions energy: -443.770 where: short stacking energy: -172.726 Base-Backbone interact. energy: -0.698 local terms energy: -155.144397 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -33.985 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -595.681581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.681581 (E_RNA) where: Base-Base interactions energy: -425.674 where: short stacking energy: -160.671 Base-Backbone interact. energy: -0.282 local terms energy: -169.725823 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -35.146 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -51.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -585.331490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.331490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.331490 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -166.668 Base-Backbone interact. energy: -0.013 local terms energy: -159.271040 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -492.727900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.727900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.727900 (E_RNA) where: Base-Base interactions energy: -353.353 where: short stacking energy: -139.632 Base-Backbone interact. energy: -0.173 local terms energy: -139.202681 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -38.541 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: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -394.460584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.460584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.460584 (E_RNA) where: Base-Base interactions energy: -268.612 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.125 local terms energy: -126.117818 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -430.760388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.760388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.760388 (E_RNA) where: Base-Base interactions energy: -308.247 where: short stacking energy: -121.263 Base-Backbone interact. energy: -0.493 local terms energy: -122.020306 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -25.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -317.073923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.073923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.073923 (E_RNA) where: Base-Base interactions energy: -196.565 where: short stacking energy: -82.902 Base-Backbone interact. energy: -1.779 local terms energy: -119.038477 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -31.456 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -305.504246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.504246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.504246 (E_RNA) where: Base-Base interactions energy: -197.707 where: short stacking energy: -81.924 Base-Backbone interact. energy: -0.755 local terms energy: -107.042229 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -27.603 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -16.159 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: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -128.238415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.238415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.238415 (E_RNA) where: Base-Base interactions energy: -45.417 where: short stacking energy: -39.557 Base-Backbone interact. energy: -0.480 local terms energy: -82.341256 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -29.260 flat angles P-C4'-P energy: -16.832 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: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -609.188730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.188730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.188730 (E_RNA) where: Base-Base interactions energy: -439.081 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.002 local terms energy: -170.106069 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -596.417575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.417575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.417575 (E_RNA) where: Base-Base interactions energy: -437.829 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.166 local terms energy: -158.423061 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -29.941 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -49.372 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: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -580.519729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.519729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.519729 (E_RNA) where: Base-Base interactions energy: -424.198 where: short stacking energy: -160.109 Base-Backbone interact. energy: -0.058 local terms energy: -156.263861 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -51.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -576.089922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.089922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.089922 (E_RNA) where: Base-Base interactions energy: -425.262 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.034 local terms energy: -150.793932 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -34.445 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -49.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -504.618357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.618357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.618357 (E_RNA) where: Base-Base interactions energy: -364.143 where: short stacking energy: -137.954 Base-Backbone interact. energy: -0.912 local terms energy: -139.563461 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -383.574741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.574741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.574741 (E_RNA) where: Base-Base interactions energy: -261.043 where: short stacking energy: -113.133 Base-Backbone interact. energy: 0.070 local terms energy: -122.601497 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -28.361 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -444.942650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.942650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.942650 (E_RNA) where: Base-Base interactions energy: -323.048 where: short stacking energy: -123.064 Base-Backbone interact. energy: -0.413 local terms energy: -121.481764 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -322.852428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.852428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.852428 (E_RNA) where: Base-Base interactions energy: -208.868 where: short stacking energy: -88.304 Base-Backbone interact. energy: -0.211 local terms energy: -113.773547 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -333.727012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.727012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.727012 (E_RNA) where: Base-Base interactions energy: -217.918 where: short stacking energy: -89.640 Base-Backbone interact. energy: -0.156 local terms energy: -115.653340 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -29.106 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -20.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -135.703808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.703808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.703808 (E_RNA) where: Base-Base interactions energy: -50.508 where: short stacking energy: -50.508 Base-Backbone interact. energy: -0.527 local terms energy: -84.668710 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: 6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -608.577422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.577422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.577422 (E_RNA) where: Base-Base interactions energy: -444.497 where: short stacking energy: -166.984 Base-Backbone interact. energy: -0.002 local terms energy: -164.078901 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -29.797 flat angles C4'-P-C4' energy: -34.027 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -601.947708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.947708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.947708 (E_RNA) where: Base-Base interactions energy: -437.773 where: short stacking energy: -167.027 Base-Backbone interact. energy: -0.001 local terms energy: -164.173400 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -26.331 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -585.496974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.496974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.496974 (E_RNA) where: Base-Base interactions energy: -431.580 where: short stacking energy: -160.505 Base-Backbone interact. energy: -0.014 local terms energy: -153.903076 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -21.514 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: 4, replica: 8 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -521.260310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.260310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.260310 (E_RNA) where: Base-Base interactions energy: -377.240 where: short stacking energy: -143.999 Base-Backbone interact. energy: -0.201 local terms energy: -143.819394 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -24.603 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: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -575.031983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.031983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.031983 (E_RNA) where: Base-Base interactions energy: -431.252 where: short stacking energy: -155.354 Base-Backbone interact. energy: -0.630 local terms energy: -143.150186 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -29.644 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -47.667 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: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -451.058107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.058107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.058107 (E_RNA) where: Base-Base interactions energy: -309.208 where: short stacking energy: -130.865 Base-Backbone interact. energy: -0.304 local terms energy: -141.546894 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -26.530 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -36.602 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: 3 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -375.230887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.230887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.230887 (E_RNA) where: Base-Base interactions energy: -263.677 where: short stacking energy: -106.385 Base-Backbone interact. energy: -0.709 local terms energy: -110.844224 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -23.034 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: 283 Temperature: 1.250000 Total energy: -325.374447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.374447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.374447 (E_RNA) where: Base-Base interactions energy: -227.370 where: short stacking energy: -103.984 Base-Backbone interact. energy: 0.639 local terms energy: -98.644038 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -14.003 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: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -282.279637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.279637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.279637 (E_RNA) where: Base-Base interactions energy: -190.246 where: short stacking energy: -69.827 Base-Backbone interact. energy: -0.501 local terms energy: -91.532586 where: bonds (distance) C4'-P energy: -11.976 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -16.951 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: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -146.613674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.613674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.613674 (E_RNA) where: Base-Base interactions energy: -68.099 where: short stacking energy: -54.537 Base-Backbone interact. energy: -0.648 local terms energy: -77.867305 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: 1.279 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -610.084555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.084555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.084555 (E_RNA) where: Base-Base interactions energy: -447.342 where: short stacking energy: -173.338 Base-Backbone interact. energy: -0.001 local terms energy: -162.741003 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -32.341 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -600.595581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.595581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.595581 (E_RNA) where: Base-Base interactions energy: -428.228 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.001 local terms energy: -172.365868 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -29.417 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -585.838833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.838833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.838833 (E_RNA) where: Base-Base interactions energy: -430.513 where: short stacking energy: -166.967 Base-Backbone interact. energy: -0.137 local terms energy: -155.576285 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -51.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -521.165963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.165963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.165963 (E_RNA) where: Base-Base interactions energy: -393.705 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.406 local terms energy: -127.054276 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -36.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -570.873641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.873641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.873641 (E_RNA) where: Base-Base interactions energy: -416.812 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.008 local terms energy: -154.052962 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -22.512 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -442.324947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.324947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.324947 (E_RNA) where: Base-Base interactions energy: -313.237 where: short stacking energy: -116.550 Base-Backbone interact. energy: -0.260 local terms energy: -128.827784 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -387.795233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.795233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.795233 (E_RNA) where: Base-Base interactions energy: -265.548 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.454 local terms energy: -121.793472 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -28.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -334.886208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.886208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.886208 (E_RNA) where: Base-Base interactions energy: -228.888 where: short stacking energy: -99.913 Base-Backbone interact. energy: -0.130 local terms energy: -105.868320 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -25.063 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: 7 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -293.893861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.893861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.893861 (E_RNA) where: Base-Base interactions energy: -182.921 where: short stacking energy: -78.159 Base-Backbone interact. energy: -0.021 local terms energy: -111.281344 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -25.787 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -16.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -140.317116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.317116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.317116 (E_RNA) where: Base-Base interactions energy: -52.186 where: short stacking energy: -36.146 Base-Backbone interact. energy: 0.144 local terms energy: -88.275331 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: 4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -610.742521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.742521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.742521 (E_RNA) where: Base-Base interactions energy: -447.203 where: short stacking energy: -170.008 Base-Backbone interact. energy: -0.002 local terms energy: -163.537865 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -35.041 flat angles P-C4'-P energy: -24.039 tors. eta vs tors. theta energy: -50.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -606.328425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.328425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328425 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -170.261 Base-Backbone interact. energy: -0.000 local terms energy: -167.108587 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -34.923 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -50.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -586.195394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.195394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.195394 (E_RNA) where: Base-Base interactions energy: -427.711 where: short stacking energy: -164.389 Base-Backbone interact. energy: -0.002 local terms energy: -158.481821 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -587.244810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.244810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.244810 (E_RNA) where: Base-Base interactions energy: -428.863 where: short stacking energy: -161.895 Base-Backbone interact. energy: -0.002 local terms energy: -158.379360 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -27.273 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -529.028112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.028112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.028112 (E_RNA) where: Base-Base interactions energy: -382.511 where: short stacking energy: -143.307 Base-Backbone interact. energy: 0.908 local terms energy: -147.424619 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -39.889 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: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -436.856210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.856210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.856210 (E_RNA) where: Base-Base interactions energy: -324.344 where: short stacking energy: -120.724 Base-Backbone interact. energy: -0.607 local terms energy: -111.905231 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -29.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -379.849676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.849676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.849676 (E_RNA) where: Base-Base interactions energy: -260.021 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.417 local terms energy: -119.411928 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -22.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -322.458917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.458917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.458917 (E_RNA) where: Base-Base interactions energy: -213.955 where: short stacking energy: -97.773 Base-Backbone interact. energy: -0.086 local terms energy: -108.417851 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -22.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -324.622762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.622762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.622762 (E_RNA) where: Base-Base interactions energy: -217.415 where: short stacking energy: -84.504 Base-Backbone interact. energy: -0.203 local terms energy: -107.004792 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -24.031 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: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -137.336689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.336689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.336689 (E_RNA) where: Base-Base interactions energy: -53.052 where: short stacking energy: -41.180 Base-Backbone interact. energy: -0.471 local terms energy: -83.812896 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -34.124 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -3.277 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: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -605.982201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.982201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.982201 (E_RNA) where: Base-Base interactions energy: -439.293 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.002 local terms energy: -166.687335 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -31.740 flat angles C4'-P-C4' energy: -36.233 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -597.416214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.416214 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -164.921 Base-Backbone interact. energy: -0.001 local terms energy: -158.489332 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -21.905 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -589.483634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.483634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.483634 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -158.844 Base-Backbone interact. energy: -0.000 local terms energy: -155.456331 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -24.364 tors. eta vs tors. theta energy: -51.276 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: 1 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -582.034018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.034018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.034018 (E_RNA) where: Base-Base interactions energy: -418.810 where: short stacking energy: -160.138 Base-Backbone interact. energy: -0.007 local terms energy: -163.221910 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -24.181 tors. eta vs tors. theta energy: -48.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -525.397209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.397209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.397209 (E_RNA) where: Base-Base interactions energy: -380.491 where: short stacking energy: -136.780 Base-Backbone interact. energy: -0.532 local terms energy: -144.374323 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -40.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -437.635275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.635275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.635275 (E_RNA) where: Base-Base interactions energy: -314.172 where: short stacking energy: -123.331 Base-Backbone interact. energy: -0.443 local terms energy: -123.019907 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -10.785 tors. eta vs tors. theta energy: -31.761 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: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -361.916629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.916629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.916629 (E_RNA) where: Base-Base interactions energy: -242.511 where: short stacking energy: -103.077 Base-Backbone interact. energy: -0.097 local terms energy: -119.308355 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -24.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -353.313878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.313878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.313878 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -94.827 Base-Backbone interact. energy: 1.296 local terms energy: -121.097732 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -28.236 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -24.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -323.174481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.174481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.174481 (E_RNA) where: Base-Base interactions energy: -217.595 where: short stacking energy: -96.434 Base-Backbone interact. energy: -1.291 local terms energy: -104.288840 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -25.774 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: 286 Temperature: 1.350000 Total energy: -186.058010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.058010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.058010 (E_RNA) where: Base-Base interactions energy: -97.939 where: short stacking energy: -57.384 Base-Backbone interact. energy: -0.830 local terms energy: -88.445864 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -21.672 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.157 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -607.744343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.744343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.744343 (E_RNA) where: Base-Base interactions energy: -431.763 where: short stacking energy: -165.892 Base-Backbone interact. energy: -0.000 local terms energy: -175.980823 where: bonds (distance) C4'-P energy: -30.906 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -49.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -593.292178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.292178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.292178 (E_RNA) where: Base-Base interactions energy: -429.332 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.010 local terms energy: -163.950415 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -32.496 flat angles P-C4'-P energy: -23.793 tors. eta vs tors. theta energy: -49.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -592.815126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.815126 (E_RNA) where: Base-Base interactions energy: -434.269 where: short stacking energy: -160.531 Base-Backbone interact. energy: -0.001 local terms energy: -158.545064 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -579.082021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.082021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.082021 (E_RNA) where: Base-Base interactions energy: -428.336 where: short stacking energy: -165.251 Base-Backbone interact. energy: -0.165 local terms energy: -150.581152 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -48.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -516.442362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.442362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442362 (E_RNA) where: Base-Base interactions energy: -371.160 where: short stacking energy: -137.559 Base-Backbone interact. energy: -0.343 local terms energy: -144.940164 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -38.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -448.005257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.005257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.005257 (E_RNA) where: Base-Base interactions energy: -312.837 where: short stacking energy: -110.267 Base-Backbone interact. energy: -0.910 local terms energy: -134.258246 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -29.562 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: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -344.820255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.820255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.820255 (E_RNA) where: Base-Base interactions energy: -235.711 where: short stacking energy: -93.436 Base-Backbone interact. energy: -0.603 local terms energy: -108.506809 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -350.483503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.483503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.483503 (E_RNA) where: Base-Base interactions energy: -232.056 where: short stacking energy: -100.895 Base-Backbone interact. energy: -0.073 local terms energy: -118.355233 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -26.093 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -327.382077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.382077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.382077 (E_RNA) where: Base-Base interactions energy: -222.714 where: short stacking energy: -92.762 Base-Backbone interact. energy: -0.904 local terms energy: -103.763653 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -15.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -197.979463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.979463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.979463 (E_RNA) where: Base-Base interactions energy: -107.353 where: short stacking energy: -55.136 Base-Backbone interact. energy: -0.855 local terms energy: -89.771178 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -10.676 tors. eta vs tors. theta energy: -6.968 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: 288 Temperature: 0.900000 Total energy: -595.794820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794820 (E_RNA) where: Base-Base interactions energy: -436.432 where: short stacking energy: -170.445 Base-Backbone interact. energy: -0.009 local terms energy: -159.353515 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -51.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -604.079869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.079869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.079869 (E_RNA) where: Base-Base interactions energy: -435.769 where: short stacking energy: -170.718 Base-Backbone interact. energy: -0.000 local terms energy: -168.310875 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -51.614 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -590.109649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.109649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.109649 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.000 local terms energy: -155.520262 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -48.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -588.196365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.196365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.196365 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.003 local terms energy: -157.274990 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -513.776339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.776339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.776339 (E_RNA) where: Base-Base interactions energy: -378.535 where: short stacking energy: -140.687 Base-Backbone interact. energy: 1.046 local terms energy: -136.287385 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -39.275 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -459.243298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.243298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.243298 (E_RNA) where: Base-Base interactions energy: -326.597 where: short stacking energy: -116.540 Base-Backbone interact. energy: -0.676 local terms energy: -131.969856 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -24.330 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -373.848624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.848624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.848624 (E_RNA) where: Base-Base interactions energy: -252.441 where: short stacking energy: -105.773 Base-Backbone interact. energy: -0.049 local terms energy: -121.358677 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -434.270019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.270019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.270019 (E_RNA) where: Base-Base interactions energy: -320.779 where: short stacking energy: -120.496 Base-Backbone interact. energy: -1.108 local terms energy: -112.889669 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -12.674 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: 0.507 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -331.456854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.456854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.456854 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -93.455 Base-Backbone interact. energy: -0.547 local terms energy: -103.431932 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -12.761 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -153.980146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.980146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.980146 (E_RNA) where: Base-Base interactions energy: -90.022 where: short stacking energy: -44.971 Base-Backbone interact. energy: 0.627 local terms energy: -65.255634 where: bonds (distance) C4'-P energy: -25.818 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: 10.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -598.401716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.401716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.401716 (E_RNA) where: Base-Base interactions energy: -438.684 where: short stacking energy: -167.347 Base-Backbone interact. energy: -0.575 local terms energy: -159.142457 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -27.687 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -600.871213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.871213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.871213 (E_RNA) where: Base-Base interactions energy: -439.853 where: short stacking energy: -167.342 Base-Backbone interact. energy: -0.042 local terms energy: -160.976341 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -598.041718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.041718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.041718 (E_RNA) where: Base-Base interactions energy: -433.050 where: short stacking energy: -168.251 Base-Backbone interact. energy: -0.003 local terms energy: -164.989014 where: bonds (distance) C4'-P energy: -28.237 bonds (distance) P-C4' energy: -30.439 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -51.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -580.830929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.830929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.830929 (E_RNA) where: Base-Base interactions energy: -420.602 where: short stacking energy: -163.600 Base-Backbone interact. energy: -0.001 local terms energy: -160.227526 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -501.982571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.982571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.982571 (E_RNA) where: Base-Base interactions energy: -364.624 where: short stacking energy: -139.013 Base-Backbone interact. energy: -0.287 local terms energy: -137.071314 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -35.568 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: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -473.562552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.562552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.562552 (E_RNA) where: Base-Base interactions energy: -338.760 where: short stacking energy: -132.967 Base-Backbone interact. energy: 1.891 local terms energy: -136.693979 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -22.329 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: 7, replica: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -365.420894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.420894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.420894 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -99.816 Base-Backbone interact. energy: 1.659 local terms energy: -112.341527 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -498.449990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.449990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.449990 (E_RNA) where: Base-Base interactions energy: -362.213 where: short stacking energy: -131.490 Base-Backbone interact. energy: -1.356 local terms energy: -134.880915 where: bonds (distance) C4'-P energy: -29.128 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -332.865396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.865396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.865396 (E_RNA) where: Base-Base interactions energy: -231.011 where: short stacking energy: -98.105 Base-Backbone interact. energy: -0.182 local terms energy: -101.672193 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -20.180 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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -139.632954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.632954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.632954 (E_RNA) where: Base-Base interactions energy: -72.874 where: short stacking energy: -35.849 Base-Backbone interact. energy: 1.500 local terms energy: -68.344143 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: 3.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -599.604715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.604715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604715 (E_RNA) where: Base-Base interactions energy: -437.433 where: short stacking energy: -168.698 Base-Backbone interact. energy: -0.021 local terms energy: -162.150859 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -23.246 tors. eta vs tors. theta energy: -49.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -597.419216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.419216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.419216 (E_RNA) where: Base-Base interactions energy: -434.057 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.004 local terms energy: -163.357642 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -30.755 flat angles C4'-P-C4' energy: -36.596 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -48.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -574.169501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.169501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169501 (E_RNA) where: Base-Base interactions energy: -422.775 where: short stacking energy: -165.019 Base-Backbone interact. energy: -0.002 local terms energy: -153.085389 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.693 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -587.007186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.007186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.007186 (E_RNA) where: Base-Base interactions energy: -433.316 where: short stacking energy: -165.974 Base-Backbone interact. energy: -0.002 local terms energy: -153.689318 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -478.967101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.967101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.967101 (E_RNA) where: Base-Base interactions energy: -348.780 where: short stacking energy: -128.309 Base-Backbone interact. energy: 1.662 local terms energy: -131.849866 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -479.391516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.391516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.391516 (E_RNA) where: Base-Base interactions energy: -348.114 where: short stacking energy: -132.463 Base-Backbone interact. energy: -0.322 local terms energy: -130.955714 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -30.098 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -32.432 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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -509.309934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.309934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.309934 (E_RNA) where: Base-Base interactions energy: -379.829 where: short stacking energy: -141.847 Base-Backbone interact. energy: 0.691 local terms energy: -130.172212 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -30.290 flat angles P-C4'-P energy: -15.073 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: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -355.192371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.192371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.192371 (E_RNA) where: Base-Base interactions energy: -233.825 where: short stacking energy: -92.589 Base-Backbone interact. energy: -1.608 local terms energy: -119.759334 where: bonds (distance) C4'-P energy: -13.123 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -31.909 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -29.006 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -307.777048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.777048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.777048 (E_RNA) where: Base-Base interactions energy: -203.339 where: short stacking energy: -87.576 Base-Backbone interact. energy: -0.713 local terms energy: -103.724837 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -12.474 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -154.042909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.042909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.042909 (E_RNA) where: Base-Base interactions energy: -73.726 where: short stacking energy: -32.763 Base-Backbone interact. energy: -1.016 local terms energy: -79.301421 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: 5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -606.595633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.595633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.595633 (E_RNA) where: Base-Base interactions energy: -433.866 where: short stacking energy: -162.862 Base-Backbone interact. energy: -0.074 local terms energy: -172.655607 where: bonds (distance) C4'-P energy: -29.348 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -51.510 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -596.000622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.000622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.000622 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -167.110 Base-Backbone interact. energy: -0.000 local terms energy: -163.418326 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -48.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -577.777931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.777931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.777931 (E_RNA) where: Base-Base interactions energy: -431.038 where: short stacking energy: -162.269 Base-Backbone interact. energy: -0.130 local terms energy: -148.857645 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -21.353 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: 2.248 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -581.474720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.474720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.474720 (E_RNA) where: Base-Base interactions energy: -430.521 where: short stacking energy: -166.074 Base-Backbone interact. energy: -0.008 local terms energy: -150.946022 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -480.574374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.574374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.574374 (E_RNA) where: Base-Base interactions energy: -344.089 where: short stacking energy: -132.454 Base-Backbone interact. energy: -0.319 local terms energy: -136.166544 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -32.761 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: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -520.707583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.707583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.707583 (E_RNA) where: Base-Base interactions energy: -383.698 where: short stacking energy: -149.597 Base-Backbone interact. energy: -0.460 local terms energy: -136.550018 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -36.538 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: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -473.815192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.815192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.815192 (E_RNA) where: Base-Base interactions energy: -342.431 where: short stacking energy: -128.775 Base-Backbone interact. energy: -0.876 local terms energy: -130.508054 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -33.587 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: 7 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -316.500674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.500674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.500674 (E_RNA) where: Base-Base interactions energy: -201.310 where: short stacking energy: -101.147 Base-Backbone interact. energy: 1.161 local terms energy: -116.352145 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -23.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -342.819974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.819974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.819974 (E_RNA) where: Base-Base interactions energy: -232.467 where: short stacking energy: -94.108 Base-Backbone interact. energy: 2.232 local terms energy: -112.891019 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -130.863788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.863788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.863788 (E_RNA) where: Base-Base interactions energy: -46.319 where: short stacking energy: -48.461 Base-Backbone interact. energy: 0.711 local terms energy: -85.255475 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -1.769 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -604.989041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.989041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.989041 (E_RNA) where: Base-Base interactions energy: -440.305 where: short stacking energy: -164.621 Base-Backbone interact. energy: -0.002 local terms energy: -164.682288 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.909 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -603.292849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.292849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.292849 (E_RNA) where: Base-Base interactions energy: -439.060 where: short stacking energy: -172.621 Base-Backbone interact. energy: -0.041 local terms energy: -164.191446 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -29.938 flat angles P-C4'-P energy: -30.060 tors. eta vs tors. theta energy: -50.716 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: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -585.375645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.375645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.375645 (E_RNA) where: Base-Base interactions energy: -434.439 where: short stacking energy: -168.304 Base-Backbone interact. energy: -0.002 local terms energy: -150.934545 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -31.343 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.025 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: 1 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -570.433169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.433169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.433169 (E_RNA) where: Base-Base interactions energy: -416.235 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.044 local terms energy: -154.153834 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -17.903 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -530.349477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.349477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.349477 (E_RNA) where: Base-Base interactions energy: -393.539 where: short stacking energy: -151.375 Base-Backbone interact. energy: -1.156 local terms energy: -135.654632 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -39.969 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: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -468.727693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.727693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.727693 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -131.918 Base-Backbone interact. energy: 0.003 local terms energy: -127.274369 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -485.828480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.828480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.828480 (E_RNA) where: Base-Base interactions energy: -354.292 where: short stacking energy: -132.620 Base-Backbone interact. energy: -0.127 local terms energy: -131.410153 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -38.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -318.457599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.457599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.457599 (E_RNA) where: Base-Base interactions energy: -210.881 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.991 local terms energy: -106.585569 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -12.836 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: 292 Temperature: 1.300000 Total energy: -322.047062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.047062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.047062 (E_RNA) where: Base-Base interactions energy: -207.660 where: short stacking energy: -87.770 Base-Backbone interact. energy: -0.958 local terms energy: -113.428784 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -31.656 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -154.981216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.981216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.981216 (E_RNA) where: Base-Base interactions energy: -65.339 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.563 local terms energy: -89.093404 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: 5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -601.220938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.220938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.220938 (E_RNA) where: Base-Base interactions energy: -438.239 where: short stacking energy: -168.954 Base-Backbone interact. energy: -0.000 local terms energy: -162.981690 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -27.107 flat angles C4'-P-C4' energy: -33.464 flat angles P-C4'-P energy: -25.481 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: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -594.822593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.822593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.822593 (E_RNA) where: Base-Base interactions energy: -438.124 where: short stacking energy: -166.203 Base-Backbone interact. energy: -0.122 local terms energy: -156.576503 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -588.514099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.514099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514099 (E_RNA) where: Base-Base interactions energy: -428.653 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.002 local terms energy: -159.859135 where: bonds (distance) C4'-P energy: -21.799 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.265 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: 293 Temperature: 1.050000 Total energy: -585.341041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.341041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.341041 (E_RNA) where: Base-Base interactions energy: -426.378 where: short stacking energy: -160.989 Base-Backbone interact. energy: -0.030 local terms energy: -160.103230 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -34.775 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -49.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -538.966248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.966248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.966248 (E_RNA) where: Base-Base interactions energy: -403.362 where: short stacking energy: -148.909 Base-Backbone interact. energy: -0.759 local terms energy: -134.845681 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: -42.133 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -487.504670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.504670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.504670 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -121.947 Base-Backbone interact. energy: -0.606 local terms energy: -143.210771 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -24.727 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: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -459.488874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.488874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.488874 (E_RNA) where: Base-Base interactions energy: -329.497 where: short stacking energy: -126.819 Base-Backbone interact. energy: -0.446 local terms energy: -129.546409 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -30.850 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: 3 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -328.969004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.969004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.969004 (E_RNA) where: Base-Base interactions energy: -236.189 where: short stacking energy: -90.719 Base-Backbone interact. energy: 3.526 local terms energy: -96.306022 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -26.711 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -18.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -323.491192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.491192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.491192 (E_RNA) where: Base-Base interactions energy: -203.768 where: short stacking energy: -95.565 Base-Backbone interact. energy: -0.034 local terms energy: -119.689147 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -22.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -135.519301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.519301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.519301 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -42.421 Base-Backbone interact. energy: -0.168 local terms energy: -93.324320 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -4.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -605.293213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.293213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.293213 (E_RNA) where: Base-Base interactions energy: -437.418 where: short stacking energy: -168.382 Base-Backbone interact. energy: -0.003 local terms energy: -167.872789 where: bonds (distance) C4'-P energy: -30.963 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.284 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -590.124549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.124549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.124549 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -168.965 Base-Backbone interact. energy: -0.003 local terms energy: -160.816631 where: bonds (distance) C4'-P energy: -28.703 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -29.831 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -47.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -579.517058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.517058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.517058 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -157.232 Base-Backbone interact. energy: -0.017 local terms energy: -160.387798 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -30.918 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -51.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.175 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -593.830836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.830836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.830836 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -158.706 Base-Backbone interact. energy: -0.000 local terms energy: -165.516579 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -31.349 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -27.294 tors. eta vs tors. theta energy: -49.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -548.010491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.010491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.010491 (E_RNA) where: Base-Base interactions energy: -405.965 where: short stacking energy: -151.879 Base-Backbone interact. energy: -0.546 local terms energy: -141.499555 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -40.853 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -493.119079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.119079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.119079 (E_RNA) where: Base-Base interactions energy: -368.651 where: short stacking energy: -141.337 Base-Backbone interact. energy: 2.237 local terms energy: -127.590025 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -453.036917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.036917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.036917 (E_RNA) where: Base-Base interactions energy: -321.258 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.137 local terms energy: -131.642659 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -364.857987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.857987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.857987 (E_RNA) where: Base-Base interactions energy: -258.164 where: short stacking energy: -100.210 Base-Backbone interact. energy: 1.093 local terms energy: -107.786947 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -19.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -319.183020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.183020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.183020 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -81.568 Base-Backbone interact. energy: -0.474 local terms energy: -120.597289 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -134.756350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.756350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.756350 (E_RNA) where: Base-Base interactions energy: -48.762 where: short stacking energy: -40.027 Base-Backbone interact. energy: -0.973 local terms energy: -85.021342 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: 5.155 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -607.104653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.104653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.104653 (E_RNA) where: Base-Base interactions energy: -443.455 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.246 local terms energy: -163.403626 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -23.206 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -579.136359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.136359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.136359 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.022 local terms energy: -153.525930 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.366 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -587.723238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.723238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.723238 (E_RNA) where: Base-Base interactions energy: -440.140 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.044 local terms energy: -147.539253 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -47.743 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: 2 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -578.258852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.258852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.258852 (E_RNA) where: Base-Base interactions energy: -417.182 where: short stacking energy: -155.706 Base-Backbone interact. energy: -0.000 local terms energy: -161.076064 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -49.621 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: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -560.974037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.974037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.974037 (E_RNA) where: Base-Base interactions energy: -420.089 where: short stacking energy: -159.746 Base-Backbone interact. energy: -0.337 local terms energy: -140.547806 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -506.079763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.079763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.079763 (E_RNA) where: Base-Base interactions energy: -371.683 where: short stacking energy: -140.671 Base-Backbone interact. energy: -1.085 local terms energy: -133.311507 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -462.685345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.685345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.685345 (E_RNA) where: Base-Base interactions energy: -333.497 where: short stacking energy: -126.235 Base-Backbone interact. energy: -0.521 local terms energy: -128.667181 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -357.930462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.930462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.930462 (E_RNA) where: Base-Base interactions energy: -244.175 where: short stacking energy: -105.657 Base-Backbone interact. energy: -0.312 local terms energy: -113.443227 where: bonds (distance) C4'-P energy: -12.624 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -29.389 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.173 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: 9, replica: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -300.867258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.867258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.867258 (E_RNA) where: Base-Base interactions energy: -198.297 where: short stacking energy: -87.239 Base-Backbone interact. energy: -0.686 local terms energy: -101.884846 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -178.752460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.752460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.752460 (E_RNA) where: Base-Base interactions energy: -104.775 where: short stacking energy: -45.439 Base-Backbone interact. energy: -0.638 local terms energy: -73.339862 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -20.746 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -589.507797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.507797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.507797 (E_RNA) where: Base-Base interactions energy: -430.677 where: short stacking energy: -163.184 Base-Backbone interact. energy: 0.849 local terms energy: -159.679816 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.866 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -48.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -601.093920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.093920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093920 (E_RNA) where: Base-Base interactions energy: -440.363 where: short stacking energy: -172.368 Base-Backbone interact. energy: -0.001 local terms energy: -160.729961 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.558 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: 3, replica: 2 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -583.808901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808901 (E_RNA) where: Base-Base interactions energy: -426.752 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.042 local terms energy: -157.014696 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -31.562 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -575.943272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.943272 (E_RNA) where: Base-Base interactions energy: -423.644 where: short stacking energy: -162.324 Base-Backbone interact. energy: -0.156 local terms energy: -152.143166 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -25.618 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -520.947790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.947790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.947790 (E_RNA) where: Base-Base interactions energy: -390.684 where: short stacking energy: -144.450 Base-Backbone interact. energy: 0.279 local terms energy: -130.542883 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -539.157147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.157147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.157147 (E_RNA) where: Base-Base interactions energy: -400.044 where: short stacking energy: -152.506 Base-Backbone interact. energy: -0.401 local terms energy: -138.712170 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: -43.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -423.175122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.175122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.175122 (E_RNA) where: Base-Base interactions energy: -295.511 where: short stacking energy: -110.600 Base-Backbone interact. energy: -0.167 local terms energy: -127.497187 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -27.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -346.165247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.165247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.165247 (E_RNA) where: Base-Base interactions energy: -232.795 where: short stacking energy: -93.253 Base-Backbone interact. energy: -0.517 local terms energy: -112.853816 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -13.704 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: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -307.314972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.314972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.314972 (E_RNA) where: Base-Base interactions energy: -191.544 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.103 local terms energy: -115.667869 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -191.433255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.433255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.433255 (E_RNA) where: Base-Base interactions energy: -107.368 where: short stacking energy: -48.473 Base-Backbone interact. energy: -0.670 local terms energy: -83.394493 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -581.386830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.386830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.386830 (E_RNA) where: Base-Base interactions energy: -433.475 where: short stacking energy: -167.281 Base-Backbone interact. energy: 0.586 local terms energy: -149.696786 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -34.132 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -49.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.605723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.605723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.605723 (E_RNA) where: Base-Base interactions energy: -431.365 where: short stacking energy: -164.797 Base-Backbone interact. energy: -0.000 local terms energy: -164.240087 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.381 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -591.932872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.932872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.932872 (E_RNA) where: Base-Base interactions energy: -429.582 where: short stacking energy: -161.487 Base-Backbone interact. energy: -0.000 local terms energy: -162.350672 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -48.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -581.032657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.032657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.032657 (E_RNA) where: Base-Base interactions energy: -421.798 where: short stacking energy: -156.579 Base-Backbone interact. energy: -0.013 local terms energy: -159.221671 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -523.009963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.009963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.009963 (E_RNA) where: Base-Base interactions energy: -386.738 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.010 local terms energy: -136.261637 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -541.544157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.544157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544157 (E_RNA) where: Base-Base interactions energy: -400.202 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.589 local terms energy: -140.753325 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -40.839 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -448.859216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.859216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.859216 (E_RNA) where: Base-Base interactions energy: -318.233 where: short stacking energy: -122.564 Base-Backbone interact. energy: -1.169 local terms energy: -129.457201 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -15.681 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: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -327.057992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.057992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.057992 (E_RNA) where: Base-Base interactions energy: -213.213 where: short stacking energy: -91.601 Base-Backbone interact. energy: -0.109 local terms energy: -113.735985 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -311.452762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.452762 (E_RNA) where: Base-Base interactions energy: -215.723 where: short stacking energy: -89.119 Base-Backbone interact. energy: 1.734 local terms energy: -97.463880 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -13.140 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: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -181.106525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.106525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.106525 (E_RNA) where: Base-Base interactions energy: -89.034 where: short stacking energy: -59.112 Base-Backbone interact. energy: -0.339 local terms energy: -91.733493 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -1.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -598.500527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.500527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.500527 (E_RNA) where: Base-Base interactions energy: -435.756 where: short stacking energy: -165.326 Base-Backbone interact. energy: -0.000 local terms energy: -163.528720 where: bonds (distance) C4'-P energy: -29.454 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -47.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -586.428814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.428814 (E_RNA) where: Base-Base interactions energy: -425.513 where: short stacking energy: -157.862 Base-Backbone interact. energy: -0.081 local terms energy: -161.955065 where: bonds (distance) C4'-P energy: -31.180 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -19.345 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: 1.120 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -590.034943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.034943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.034943 (E_RNA) where: Base-Base interactions energy: -430.441 where: short stacking energy: -158.641 Base-Backbone interact. energy: -0.001 local terms energy: -159.593040 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.861 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: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -568.806054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.806054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.806054 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -164.866 Base-Backbone interact. energy: -0.002 local terms energy: -143.766365 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -544.184263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.184263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.184263 (E_RNA) where: Base-Base interactions energy: -406.245 where: short stacking energy: -149.787 Base-Backbone interact. energy: -0.471 local terms energy: -137.468324 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -44.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -509.755497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.755497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.755497 (E_RNA) where: Base-Base interactions energy: -374.202 where: short stacking energy: -135.587 Base-Backbone interact. energy: 1.680 local terms energy: -137.233806 where: bonds (distance) C4'-P energy: -24.136 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -426.146275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.146275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.146275 (E_RNA) where: Base-Base interactions energy: -311.250 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.074 local terms energy: -114.821973 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -29.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -325.292562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.292562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.292562 (E_RNA) where: Base-Base interactions energy: -213.921 where: short stacking energy: -98.417 Base-Backbone interact. energy: -0.320 local terms energy: -111.051430 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -27.981 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -332.064554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.064554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.064554 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -84.170 Base-Backbone interact. energy: 1.280 local terms energy: -109.342219 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -21.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -145.397178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.397178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.397178 (E_RNA) where: Base-Base interactions energy: -50.763 where: short stacking energy: -45.888 Base-Backbone interact. energy: -0.093 local terms energy: -94.541519 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -2.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -597.646216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.646216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646216 (E_RNA) where: Base-Base interactions energy: -435.238 where: short stacking energy: -163.923 Base-Backbone interact. energy: -0.003 local terms energy: -162.405607 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -24.405 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: 2, replica: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -588.433077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.433077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.433077 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -159.710 Base-Backbone interact. energy: -0.002 local terms energy: -157.706349 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -49.709 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: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -580.851132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.851132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.851132 (E_RNA) where: Base-Base interactions energy: -426.324 where: short stacking energy: -164.332 Base-Backbone interact. energy: -0.188 local terms energy: -154.339408 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -49.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -573.771454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.771454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.771454 (E_RNA) where: Base-Base interactions energy: -420.662 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.633 local terms energy: -152.476492 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -23.344 flat angles C4'-P-C4' energy: -29.495 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -50.040 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: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -560.298531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.298531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.298531 (E_RNA) where: Base-Base interactions energy: -406.850 where: short stacking energy: -148.121 Base-Backbone interact. energy: -0.356 local terms energy: -153.092638 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -46.703 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: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -506.847777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.847777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.847777 (E_RNA) where: Base-Base interactions energy: -381.238 where: short stacking energy: -141.232 Base-Backbone interact. energy: 0.405 local terms energy: -127.401916 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -39.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -430.095357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.095357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.095357 (E_RNA) where: Base-Base interactions energy: -323.117 where: short stacking energy: -123.322 Base-Backbone interact. energy: -0.526 local terms energy: -106.452459 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -31.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -327.954640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.954640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.954640 (E_RNA) where: Base-Base interactions energy: -220.131 where: short stacking energy: -105.282 Base-Backbone interact. energy: -0.151 local terms energy: -107.672975 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -23.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -347.717783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.717783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.717783 (E_RNA) where: Base-Base interactions energy: -237.891 where: short stacking energy: -100.778 Base-Backbone interact. energy: 0.032 local terms energy: -111.546868 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -138.626974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.626974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.626974 (E_RNA) where: Base-Base interactions energy: -50.612 where: short stacking energy: -49.861 Base-Backbone interact. energy: -0.466 local terms energy: -87.549039 where: bonds (distance) C4'-P energy: -28.983 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -23.495 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -6.199 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: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -609.214464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.214464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.214464 (E_RNA) where: Base-Base interactions energy: -441.263 where: short stacking energy: -170.213 Base-Backbone interact. energy: -0.000 local terms energy: -167.950682 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -51.953 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -595.217953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.217953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.217953 (E_RNA) where: Base-Base interactions energy: -438.947 where: short stacking energy: -166.096 Base-Backbone interact. energy: 0.573 local terms energy: -157.451243 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -25.164 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: 0.607 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -580.592029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.592029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.592029 (E_RNA) where: Base-Base interactions energy: -430.247 where: short stacking energy: -162.499 Base-Backbone interact. energy: 1.414 local terms energy: -151.758796 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -576.060866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.060866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.060866 (E_RNA) where: Base-Base interactions energy: -431.945 where: short stacking energy: -158.608 Base-Backbone interact. energy: -0.042 local terms energy: -144.073686 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -44.804 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: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -538.407953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.407953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.407953 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -152.306 Base-Backbone interact. energy: -0.423 local terms energy: -137.401775 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -43.499 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: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -507.719996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.719996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.719996 (E_RNA) where: Base-Base interactions energy: -381.001 where: short stacking energy: -138.579 Base-Backbone interact. energy: -0.912 local terms energy: -125.807585 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -18.217 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: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -433.181949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.181949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.181949 (E_RNA) where: Base-Base interactions energy: -309.515 where: short stacking energy: -119.383 Base-Backbone interact. energy: -0.641 local terms energy: -123.026253 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -30.563 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: 7 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -327.886612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.886612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.886612 (E_RNA) where: Base-Base interactions energy: -211.492 where: short stacking energy: -93.720 Base-Backbone interact. energy: -0.421 local terms energy: -115.973051 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -21.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -343.521818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.521818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.521818 (E_RNA) where: Base-Base interactions energy: -237.424 where: short stacking energy: -88.789 Base-Backbone interact. energy: -1.057 local terms energy: -105.041346 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -138.760882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.760882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.760882 (E_RNA) where: Base-Base interactions energy: -57.750 where: short stacking energy: -40.125 Base-Backbone interact. energy: -0.379 local terms energy: -80.631658 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: 1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -600.564587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.564587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.564587 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -165.501 Base-Backbone interact. energy: -0.001 local terms energy: -167.982101 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -34.517 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -49.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -583.049841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.049841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.049841 (E_RNA) where: Base-Base interactions energy: -435.694 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.005 local terms energy: -147.497749 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -585.884910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.884910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.884910 (E_RNA) where: Base-Base interactions energy: -427.825 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.455 local terms energy: -157.604246 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -51.183 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: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -577.746211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.746211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.746211 (E_RNA) where: Base-Base interactions energy: -421.437 where: short stacking energy: -163.622 Base-Backbone interact. energy: -0.083 local terms energy: -156.226400 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -23.353 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -533.929935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.929935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.929935 (E_RNA) where: Base-Base interactions energy: -388.896 where: short stacking energy: -145.022 Base-Backbone interact. energy: -0.648 local terms energy: -144.385401 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -39.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -526.893218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.893218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.893218 (E_RNA) where: Base-Base interactions energy: -397.866 where: short stacking energy: -148.767 Base-Backbone interact. energy: 1.094 local terms energy: -130.122039 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -422.635098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.635098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.635098 (E_RNA) where: Base-Base interactions energy: -297.744 where: short stacking energy: -107.571 Base-Backbone interact. energy: -1.128 local terms energy: -123.762883 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -29.517 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: 8, replica: 3 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -374.088961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.088961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.088961 (E_RNA) where: Base-Base interactions energy: -251.871 where: short stacking energy: -94.205 Base-Backbone interact. energy: -0.743 local terms energy: -121.474739 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -333.019573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.019573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.019573 (E_RNA) where: Base-Base interactions energy: -231.114 where: short stacking energy: -99.100 Base-Backbone interact. energy: 0.406 local terms energy: -102.311317 where: bonds (distance) C4'-P energy: -18.960 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -23.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -135.041151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.041151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.041151 (E_RNA) where: Base-Base interactions energy: -61.462 where: short stacking energy: -51.821 Base-Backbone interact. energy: -0.479 local terms energy: -73.100600 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -8.501 tors. eta vs tors. theta energy: 4.914 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: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -599.539753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.539753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.539753 (E_RNA) where: Base-Base interactions energy: -443.606 where: short stacking energy: -168.163 Base-Backbone interact. energy: -0.001 local terms energy: -155.932695 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -28.350 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -50.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -599.508300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.508300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.508300 (E_RNA) where: Base-Base interactions energy: -435.592 where: short stacking energy: -168.301 Base-Backbone interact. energy: -0.296 local terms energy: -163.620831 where: bonds (distance) C4'-P energy: -30.504 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -51.007 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: 302 Temperature: 1.000000 Total energy: -585.031661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.031661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.031661 (E_RNA) where: Base-Base interactions energy: -422.492 where: short stacking energy: -163.418 Base-Backbone interact. energy: -0.001 local terms energy: -162.539165 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -50.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -581.969495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.969495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.969495 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -162.167 Base-Backbone interact. energy: -0.367 local terms energy: -149.274267 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -22.784 tors. eta vs tors. theta energy: -49.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -537.421029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.421029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.421029 (E_RNA) where: Base-Base interactions energy: -399.268 where: short stacking energy: -150.540 Base-Backbone interact. energy: -0.248 local terms energy: -137.954565 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -42.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -502.596742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.596742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.596742 (E_RNA) where: Base-Base interactions energy: -372.672 where: short stacking energy: -142.784 Base-Backbone interact. energy: 0.823 local terms energy: -130.747186 where: bonds (distance) C4'-P energy: -12.347 bonds (distance) P-C4' energy: -28.065 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -35.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -435.711713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.711713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.711713 (E_RNA) where: Base-Base interactions energy: -320.466 where: short stacking energy: -127.022 Base-Backbone interact. energy: 0.752 local terms energy: -115.997411 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -28.436 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -32.270 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: 3 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -363.896709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.896709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.896709 (E_RNA) where: Base-Base interactions energy: -251.927 where: short stacking energy: -101.237 Base-Backbone interact. energy: -0.611 local terms energy: -111.358143 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -362.616568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.616568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.616568 (E_RNA) where: Base-Base interactions energy: -259.860 where: short stacking energy: -108.035 Base-Backbone interact. energy: -0.038 local terms energy: -102.718199 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -27.926 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -139.738079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.738079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.738079 (E_RNA) where: Base-Base interactions energy: -56.937 where: short stacking energy: -35.129 Base-Backbone interact. energy: -0.243 local terms energy: -82.558372 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -31.795 flat angles C4'-P-C4' energy: -18.683 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: 2.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -610.287764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.287764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.287764 (E_RNA) where: Base-Base interactions energy: -440.625 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.001 local terms energy: -169.662035 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -587.942249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.942249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.942249 (E_RNA) where: Base-Base interactions energy: -424.873 where: short stacking energy: -162.593 Base-Backbone interact. energy: -0.361 local terms energy: -162.708449 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.460 tors. eta vs tors. theta energy: -51.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -588.507768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.507768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.507768 (E_RNA) where: Base-Base interactions energy: -429.412 where: short stacking energy: -164.320 Base-Backbone interact. energy: -0.294 local terms energy: -158.802599 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -27.656 tors. eta vs tors. theta energy: -48.639 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: 303 Temperature: 1.050000 Total energy: -570.897947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.897947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.897947 (E_RNA) where: Base-Base interactions energy: -414.834 where: short stacking energy: -160.719 Base-Backbone interact. energy: -0.472 local terms energy: -155.591996 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -547.914604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.914604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.914604 (E_RNA) where: Base-Base interactions energy: -403.184 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.395 local terms energy: -144.335753 where: bonds (distance) C4'-P energy: -27.294 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -42.065 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: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -504.261758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.261758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.261758 (E_RNA) where: Base-Base interactions energy: -376.202 where: short stacking energy: -137.590 Base-Backbone interact. energy: 0.279 local terms energy: -128.549099 where: bonds (distance) C4'-P energy: -26.503 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -33.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -411.792610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.792610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.792610 (E_RNA) where: Base-Base interactions energy: -291.759 where: short stacking energy: -110.229 Base-Backbone interact. energy: -0.333 local terms energy: -119.700640 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -367.669081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.669081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.669081 (E_RNA) where: Base-Base interactions energy: -244.523 where: short stacking energy: -101.154 Base-Backbone interact. energy: -0.905 local terms energy: -122.241230 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -23.578 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: 303 Temperature: 1.300000 Total energy: -346.122813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.122813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.122813 (E_RNA) where: Base-Base interactions energy: -232.254 where: short stacking energy: -101.863 Base-Backbone interact. energy: -0.593 local terms energy: -113.276025 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -22.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -124.227282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.227282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.227282 (E_RNA) where: Base-Base interactions energy: -32.700 where: short stacking energy: -31.491 Base-Backbone interact. energy: 3.382 local terms energy: -95.536671 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -603.161591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.161591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.161591 (E_RNA) where: Base-Base interactions energy: -446.710 where: short stacking energy: -169.383 Base-Backbone interact. energy: -0.122 local terms energy: -156.329251 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -603.282828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.282828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.282828 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -171.107 Base-Backbone interact. energy: -0.292 local terms energy: -164.856719 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -33.241 flat angles P-C4'-P energy: -26.590 tors. eta vs tors. theta energy: -51.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -586.051869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.051869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.051869 (E_RNA) where: Base-Base interactions energy: -432.120 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.042 local terms energy: -153.889712 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -30.398 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -47.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -586.691094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.691094 (E_RNA) where: Base-Base interactions energy: -432.568 where: short stacking energy: -163.315 Base-Backbone interact. energy: -0.122 local terms energy: -154.000757 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -550.335092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.335092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.335092 (E_RNA) where: Base-Base interactions energy: -409.794 where: short stacking energy: -150.913 Base-Backbone interact. energy: -0.425 local terms energy: -140.116440 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -44.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -496.949352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.949352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.949352 (E_RNA) where: Base-Base interactions energy: -375.807 where: short stacking energy: -140.681 Base-Backbone interact. energy: 1.123 local terms energy: -122.408559 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -34.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -408.844604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.844604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.844604 (E_RNA) where: Base-Base interactions energy: -285.276 where: short stacking energy: -112.831 Base-Backbone interact. energy: -1.131 local terms energy: -122.437613 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -347.944975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.944975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.944975 (E_RNA) where: Base-Base interactions energy: -235.631 where: short stacking energy: -86.733 Base-Backbone interact. energy: -0.078 local terms energy: -112.236287 where: bonds (distance) C4'-P energy: -26.106 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -19.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -345.058119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.058119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.058119 (E_RNA) where: Base-Base interactions energy: -228.331 where: short stacking energy: -99.442 Base-Backbone interact. energy: -0.504 local terms energy: -117.162570 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -25.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -134.669085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.669085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.669085 (E_RNA) where: Base-Base interactions energy: -37.157 where: short stacking energy: -28.437 Base-Backbone interact. energy: -0.574 local terms energy: -96.938124 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -13.113 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: 2 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -591.695218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695218 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -164.449 Base-Backbone interact. energy: -0.042 local terms energy: -166.100599 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -25.805 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: 305 Temperature: 0.950000 Total energy: -593.582093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.582093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582093 (E_RNA) where: Base-Base interactions energy: -432.740 where: short stacking energy: -167.256 Base-Backbone interact. energy: -0.043 local terms energy: -160.803301 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -580.947654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.947654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.947654 (E_RNA) where: Base-Base interactions energy: -428.251 where: short stacking energy: -160.132 Base-Backbone interact. energy: -0.001 local terms energy: -152.696003 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -30.091 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -585.907876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.907876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.907876 (E_RNA) where: Base-Base interactions energy: -426.001 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.002 local terms energy: -159.905353 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -50.966 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: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -545.326620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.326620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.326620 (E_RNA) where: Base-Base interactions energy: -397.713 where: short stacking energy: -150.022 Base-Backbone interact. energy: 1.242 local terms energy: -148.856190 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -43.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -498.143982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.143982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.143982 (E_RNA) where: Base-Base interactions energy: -368.192 where: short stacking energy: -133.835 Base-Backbone interact. energy: 0.470 local terms energy: -131.425561 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -424.974937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.974937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.974937 (E_RNA) where: Base-Base interactions energy: -309.750 where: short stacking energy: -116.459 Base-Backbone interact. energy: -0.281 local terms energy: -114.944602 where: bonds (distance) C4'-P energy: -14.151 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -24.999 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: 8, replica: 3 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -392.557453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.557453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.557453 (E_RNA) where: Base-Base interactions energy: -275.692 where: short stacking energy: -106.658 Base-Backbone interact. energy: 1.039 local terms energy: -117.904412 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -26.779 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -25.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -329.033098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.033098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.033098 (E_RNA) where: Base-Base interactions energy: -209.556 where: short stacking energy: -95.343 Base-Backbone interact. energy: -0.056 local terms energy: -119.442240 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -21.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -130.608970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.608970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.608970 (E_RNA) where: Base-Base interactions energy: -41.574 where: short stacking energy: -28.396 Base-Backbone interact. energy: -0.615 local terms energy: -88.420299 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -15.130 tors. eta vs tors. theta energy: 1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -609.101305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.101305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.101305 (E_RNA) where: Base-Base interactions energy: -440.724 where: short stacking energy: -172.062 Base-Backbone interact. energy: -0.002 local terms energy: -168.974283 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -27.814 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -588.618686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.618686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.618686 (E_RNA) where: Base-Base interactions energy: -433.378 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.158 local terms energy: -155.082376 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -23.789 tors. eta vs tors. theta energy: -50.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -582.756969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.756969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.756969 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -163.200 Base-Backbone interact. energy: -0.008 local terms energy: -160.315301 where: bonds (distance) C4'-P energy: -29.949 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -49.894 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: 4, replica: 6 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -581.203865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.203865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.203865 (E_RNA) where: Base-Base interactions energy: -427.907 where: short stacking energy: -163.243 Base-Backbone interact. energy: -0.001 local terms energy: -153.295928 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.808 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: 9 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -537.998772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.998772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.998772 (E_RNA) where: Base-Base interactions energy: -388.302 where: short stacking energy: -138.745 Base-Backbone interact. energy: -0.248 local terms energy: -149.448909 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -504.935585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.935585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.935585 (E_RNA) where: Base-Base interactions energy: -368.366 where: short stacking energy: -135.470 Base-Backbone interact. energy: 0.996 local terms energy: -137.565986 where: bonds (distance) C4'-P energy: -28.465 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -39.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -406.719432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.719432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.719432 (E_RNA) where: Base-Base interactions energy: -283.305 where: short stacking energy: -111.599 Base-Backbone interact. energy: -0.374 local terms energy: -123.040731 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -29.502 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: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -366.475336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.475336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.475336 (E_RNA) where: Base-Base interactions energy: -245.113 where: short stacking energy: -97.100 Base-Backbone interact. energy: 0.299 local terms energy: -121.661623 where: bonds (distance) C4'-P energy: -17.661 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -23.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -317.441421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.441421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.441421 (E_RNA) where: Base-Base interactions energy: -218.270 where: short stacking energy: -96.630 Base-Backbone interact. energy: -0.280 local terms energy: -98.891723 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -130.282837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.282837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.282837 (E_RNA) where: Base-Base interactions energy: -52.736 where: short stacking energy: -40.887 Base-Backbone interact. energy: -1.153 local terms energy: -76.393734 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: 7.878 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: 1, replica: 1 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -599.984901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.984901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.984901 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -170.315 Base-Backbone interact. energy: -0.250 local terms energy: -163.449487 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -30.176 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -20.282 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: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -600.546184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.546184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.546184 (E_RNA) where: Base-Base interactions energy: -436.661 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.001 local terms energy: -163.884115 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -30.999 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -26.836 tors. eta vs tors. theta energy: -49.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -592.240673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.240673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.240673 (E_RNA) where: Base-Base interactions energy: -429.167 where: short stacking energy: -159.842 Base-Backbone interact. energy: -0.281 local terms energy: -162.895163 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -32.976 flat angles C4'-P-C4' energy: -33.983 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -585.699930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699930 (E_RNA) where: Base-Base interactions energy: -429.367 where: short stacking energy: -164.386 Base-Backbone interact. energy: -0.001 local terms energy: -156.332832 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -35.271 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -542.459045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.459045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.459045 (E_RNA) where: Base-Base interactions energy: -391.471 where: short stacking energy: -145.092 Base-Backbone interact. energy: -0.708 local terms energy: -150.279909 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -27.044 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: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -495.196601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.196601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.196601 (E_RNA) where: Base-Base interactions energy: -363.310 where: short stacking energy: -139.918 Base-Backbone interact. energy: -0.148 local terms energy: -132.675372 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -400.171278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.171278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.171278 (E_RNA) where: Base-Base interactions energy: -275.666 where: short stacking energy: -113.057 Base-Backbone interact. energy: 0.107 local terms energy: -124.612407 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -28.554 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: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -365.258281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.258281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.258281 (E_RNA) where: Base-Base interactions energy: -253.567 where: short stacking energy: -93.180 Base-Backbone interact. energy: -1.318 local terms energy: -110.372620 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -22.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -293.051855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.051855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.051855 (E_RNA) where: Base-Base interactions energy: -196.943 where: short stacking energy: -82.886 Base-Backbone interact. energy: 1.786 local terms energy: -97.895411 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -11.869 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: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -146.816674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.816674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.816674 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -50.510 Base-Backbone interact. energy: 0.937 local terms energy: -97.744367 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -595.257825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.257825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.257825 (E_RNA) where: Base-Base interactions energy: -430.445 where: short stacking energy: -163.585 Base-Backbone interact. energy: -0.001 local terms energy: -164.811656 where: bonds (distance) C4'-P energy: -28.031 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -51.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -605.825595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.825595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.825595 (E_RNA) where: Base-Base interactions energy: -438.552 where: short stacking energy: -164.693 Base-Backbone interact. energy: -0.001 local terms energy: -167.395357 where: bonds (distance) C4'-P energy: -30.499 bonds (distance) P-C4' energy: -33.959 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -23.095 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: 0.123 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -593.958987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.958987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.958987 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -168.699 Base-Backbone interact. energy: -0.043 local terms energy: -167.982838 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -584.625762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.625762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.625762 (E_RNA) where: Base-Base interactions energy: -423.369 where: short stacking energy: -158.794 Base-Backbone interact. energy: -0.001 local terms energy: -161.256257 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -562.431511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.431511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.431511 (E_RNA) where: Base-Base interactions energy: -410.955 where: short stacking energy: -153.660 Base-Backbone interact. energy: -0.159 local terms energy: -151.317408 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -45.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -490.092741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.092741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.092741 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -142.321 Base-Backbone interact. energy: 5.130 local terms energy: -127.828169 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -389.462198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.462198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.462198 (E_RNA) where: Base-Base interactions energy: -265.008 where: short stacking energy: -115.205 Base-Backbone interact. energy: -1.310 local terms energy: -123.144205 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -33.179 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -396.427656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.427656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.427656 (E_RNA) where: Base-Base interactions energy: -275.745 where: short stacking energy: -106.593 Base-Backbone interact. energy: 0.078 local terms energy: -120.761444 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -31.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -298.845066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.845066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.845066 (E_RNA) where: Base-Base interactions energy: -198.370 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.447 local terms energy: -100.028165 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -29.572 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -6.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -181.599984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.599984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.599984 (E_RNA) where: Base-Base interactions energy: -100.335 where: short stacking energy: -45.642 Base-Backbone interact. energy: -1.163 local terms energy: -80.101995 where: bonds (distance) C4'-P energy: -16.179 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -13.354 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -599.149980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.149980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.149980 (E_RNA) where: Base-Base interactions energy: -429.598 where: short stacking energy: -164.331 Base-Backbone interact. energy: -0.000 local terms energy: -169.551172 where: bonds (distance) C4'-P energy: -32.589 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.131 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: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -594.986397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.986397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986397 (E_RNA) where: Base-Base interactions energy: -445.084 where: short stacking energy: -170.416 Base-Backbone interact. energy: -0.008 local terms energy: -149.894543 where: bonds (distance) C4'-P energy: -15.388 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -49.659 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: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -582.210871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210871 (E_RNA) where: Base-Base interactions energy: -429.488 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.000 local terms energy: -152.722733 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -27.860 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -49.639 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: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -584.679131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.679131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.679131 (E_RNA) where: Base-Base interactions energy: -427.903 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.292 local terms energy: -156.484004 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -20.202 tors. eta vs tors. theta energy: -48.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -559.497609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.497609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.497609 (E_RNA) where: Base-Base interactions energy: -407.285 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.239 local terms energy: -151.973233 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -24.901 tors. eta vs tors. theta energy: -43.585 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: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -403.853075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.853075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.853075 (E_RNA) where: Base-Base interactions energy: -274.698 where: short stacking energy: -112.652 Base-Backbone interact. energy: -0.718 local terms energy: -128.437622 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -32.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -499.305999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.305999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.305999 (E_RNA) where: Base-Base interactions energy: -365.284 where: short stacking energy: -130.675 Base-Backbone interact. energy: 1.309 local terms energy: -135.331390 where: bonds (distance) C4'-P energy: -26.192 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -375.392573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.392573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.392573 (E_RNA) where: Base-Base interactions energy: -252.262 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.285 local terms energy: -122.845166 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -26.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -306.903444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.903444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.903444 (E_RNA) where: Base-Base interactions energy: -203.599 where: short stacking energy: -89.769 Base-Backbone interact. energy: 0.007 local terms energy: -103.312255 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -18.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -203.000370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.000370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.000370 (E_RNA) where: Base-Base interactions energy: -118.370 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.830 local terms energy: -83.800822 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -17.537 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -609.548908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.548908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.548908 (E_RNA) where: Base-Base interactions energy: -442.558 where: short stacking energy: -167.684 Base-Backbone interact. energy: -0.001 local terms energy: -166.990745 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -592.572421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.572421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.572421 (E_RNA) where: Base-Base interactions energy: -432.459 where: short stacking energy: -160.306 Base-Backbone interact. energy: -0.001 local terms energy: -160.112396 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -19.283 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -588.264397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.264397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.264397 (E_RNA) where: Base-Base interactions energy: -436.007 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.000 local terms energy: -152.257043 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -572.300469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.300469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.300469 (E_RNA) where: Base-Base interactions energy: -418.758 where: short stacking energy: -157.598 Base-Backbone interact. energy: -0.192 local terms energy: -153.349755 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -46.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -567.916247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.916247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.916247 (E_RNA) where: Base-Base interactions energy: -418.363 where: short stacking energy: -158.294 Base-Backbone interact. energy: 0.316 local terms energy: -149.869073 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -46.063 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: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -401.935625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.935625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.935625 (E_RNA) where: Base-Base interactions energy: -281.407 where: short stacking energy: -128.619 Base-Backbone interact. energy: -0.505 local terms energy: -120.023525 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -29.584 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -30.223 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -496.484083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.484083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.484083 (E_RNA) where: Base-Base interactions energy: -366.386 where: short stacking energy: -138.271 Base-Backbone interact. energy: -0.204 local terms energy: -129.893566 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -27.351 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -36.169 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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -377.960446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.960446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960446 (E_RNA) where: Base-Base interactions energy: -250.678 where: short stacking energy: -108.248 Base-Backbone interact. energy: 0.937 local terms energy: -128.220006 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -29.009 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -349.041138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.041138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.041138 (E_RNA) where: Base-Base interactions energy: -230.855 where: short stacking energy: -111.533 Base-Backbone interact. energy: -0.085 local terms energy: -118.100788 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -30.088 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: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -124.733595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.733595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.733595 (E_RNA) where: Base-Base interactions energy: -29.548 where: short stacking energy: -26.281 Base-Backbone interact. energy: 0.074 local terms energy: -95.260116 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: 1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -607.758369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.758369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.758369 (E_RNA) where: Base-Base interactions energy: -446.273 where: short stacking energy: -165.240 Base-Backbone interact. energy: -0.004 local terms energy: -161.481239 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -34.710 flat angles P-C4'-P energy: -22.972 tors. eta vs tors. theta energy: -50.813 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -592.256110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.256110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.256110 (E_RNA) where: Base-Base interactions energy: -435.541 where: short stacking energy: -163.296 Base-Backbone interact. energy: -0.002 local terms energy: -156.713190 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -27.171 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -24.111 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: 3, replica: 6 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -583.328591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.328591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.328591 (E_RNA) where: Base-Base interactions energy: -430.919 where: short stacking energy: -161.810 Base-Backbone interact. energy: -0.532 local terms energy: -151.877635 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -31.922 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -50.158 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -555.288037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.288037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.288037 (E_RNA) where: Base-Base interactions energy: -409.562 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.114 local terms energy: -145.612185 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -45.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -578.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.033338 (E_RNA) where: Base-Base interactions energy: -428.994 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.007 local terms energy: -149.033232 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -25.897 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -48.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -514.392370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.392370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.392370 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -143.165 Base-Backbone interact. energy: 2.108 local terms energy: -138.502822 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -385.732954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.732954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.732954 (E_RNA) where: Base-Base interactions energy: -266.472 where: short stacking energy: -122.107 Base-Backbone interact. energy: -1.409 local terms energy: -117.852083 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -30.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -370.920072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.920072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.920072 (E_RNA) where: Base-Base interactions energy: -265.048 where: short stacking energy: -102.916 Base-Backbone interact. energy: -1.195 local terms energy: -104.677767 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -20.763 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: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -333.663912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.663912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.663912 (E_RNA) where: Base-Base interactions energy: -217.601 where: short stacking energy: -98.239 Base-Backbone interact. energy: 0.176 local terms energy: -116.238511 where: bonds (distance) C4'-P energy: -29.206 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -19.610 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: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -134.320727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.320727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.320727 (E_RNA) where: Base-Base interactions energy: -56.126 where: short stacking energy: -44.137 Base-Backbone interact. energy: -1.442 local terms energy: -76.752768 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -1.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -607.257290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.257290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.257290 (E_RNA) where: Base-Base interactions energy: -440.725 where: short stacking energy: -162.610 Base-Backbone interact. energy: -0.002 local terms energy: -166.529998 where: bonds (distance) C4'-P energy: -30.785 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -49.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -594.101948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.101948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.101948 (E_RNA) where: Base-Base interactions energy: -435.467 where: short stacking energy: -165.331 Base-Backbone interact. energy: -0.159 local terms energy: -158.476445 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -586.200398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.200398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.200398 (E_RNA) where: Base-Base interactions energy: -433.410 where: short stacking energy: -164.005 Base-Backbone interact. energy: -0.046 local terms energy: -152.743777 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -48.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -564.763517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.763517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.763517 (E_RNA) where: Base-Base interactions energy: -414.159 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.124 local terms energy: -150.480705 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -20.370 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -575.942407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.942407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.942407 (E_RNA) where: Base-Base interactions energy: -432.035 where: short stacking energy: -164.432 Base-Backbone interact. energy: 1.565 local terms energy: -145.473333 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -48.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -515.342234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.342234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.342234 (E_RNA) where: Base-Base interactions energy: -373.693 where: short stacking energy: -132.506 Base-Backbone interact. energy: -0.452 local terms energy: -141.571336 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -23.115 flat angles P-C4'-P energy: -26.625 tors. eta vs tors. theta energy: -38.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -400.298312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.298312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.298312 (E_RNA) where: Base-Base interactions energy: -287.647 where: short stacking energy: -113.441 Base-Backbone interact. energy: 2.956 local terms energy: -115.607328 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -7.765 tors. eta vs tors. theta energy: -32.021 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: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -379.706481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.706481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.706481 (E_RNA) where: Base-Base interactions energy: -276.797 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.553 local terms energy: -102.356642 where: bonds (distance) C4'-P energy: -15.521 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -24.918 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: 9, replica: 7 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -305.667475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.667475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.667475 (E_RNA) where: Base-Base interactions energy: -186.732 where: short stacking energy: -84.882 Base-Backbone interact. energy: -0.255 local terms energy: -118.680195 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -9.104 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: 312 Temperature: 1.350000 Total energy: -125.410916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.410916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.410916 (E_RNA) where: Base-Base interactions energy: -40.706 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.555 local terms energy: -84.150103 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: 5.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -605.857888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.857888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.857888 (E_RNA) where: Base-Base interactions energy: -437.012 where: short stacking energy: -165.710 Base-Backbone interact. energy: -0.001 local terms energy: -168.975892 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -31.206 flat angles P-C4'-P energy: -25.327 tors. eta vs tors. theta energy: -53.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -590.174309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.174309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.174309 (E_RNA) where: Base-Base interactions energy: -434.638 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.000 local terms energy: -155.536423 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -583.483673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.483673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.483673 (E_RNA) where: Base-Base interactions energy: -420.668 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.002 local terms energy: -162.814066 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -33.052 flat angles C4'-P-C4' energy: -34.066 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -581.353493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.353493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.353493 (E_RNA) where: Base-Base interactions energy: -422.175 where: short stacking energy: -162.516 Base-Backbone interact. energy: -0.164 local terms energy: -159.014477 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -28.563 flat angles C4'-P-C4' energy: -33.978 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -49.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -531.686819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.686819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.686819 (E_RNA) where: Base-Base interactions energy: -389.855 where: short stacking energy: -147.514 Base-Backbone interact. energy: -0.395 local terms energy: -141.436726 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -40.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -516.777339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.777339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.777339 (E_RNA) where: Base-Base interactions energy: -379.623 where: short stacking energy: -145.546 Base-Backbone interact. energy: 1.140 local terms energy: -138.413368 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -409.493877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.493877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.493877 (E_RNA) where: Base-Base interactions energy: -279.903 where: short stacking energy: -108.880 Base-Backbone interact. energy: -0.331 local terms energy: -129.259683 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -31.005 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -374.952927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.952927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.952927 (E_RNA) where: Base-Base interactions energy: -262.643 where: short stacking energy: -99.915 Base-Backbone interact. energy: -0.084 local terms energy: -112.225098 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -25.297 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: 9, replica: 7 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -302.459530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.459530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.459530 (E_RNA) where: Base-Base interactions energy: -195.302 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.097 local terms energy: -107.061191 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -126.905674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.905674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.905674 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -37.598 Base-Backbone interact. energy: -0.612 local terms energy: -75.003863 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -17.246 flat angles P-C4'-P energy: -4.781 tors. eta vs tors. theta energy: 2.207 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: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -607.633116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.633116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.633116 (E_RNA) where: Base-Base interactions energy: -436.798 where: short stacking energy: -169.474 Base-Backbone interact. energy: -0.011 local terms energy: -170.823626 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -52.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -584.837066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.837066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.837066 (E_RNA) where: Base-Base interactions energy: -422.678 where: short stacking energy: -154.445 Base-Backbone interact. energy: -0.001 local terms energy: -162.157721 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -31.519 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -46.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -593.081500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.081500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081500 (E_RNA) where: Base-Base interactions energy: -434.232 where: short stacking energy: -165.333 Base-Backbone interact. energy: -0.001 local terms energy: -158.849016 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -48.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -583.402951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.402951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402951 (E_RNA) where: Base-Base interactions energy: -431.928 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.002 local terms energy: -151.472952 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -47.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -519.520863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.520863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.520863 (E_RNA) where: Base-Base interactions energy: -382.590 where: short stacking energy: -137.171 Base-Backbone interact. energy: -0.530 local terms energy: -136.831095 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -523.511158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.511158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.511158 (E_RNA) where: Base-Base interactions energy: -382.133 where: short stacking energy: -142.283 Base-Backbone interact. energy: -0.399 local terms energy: -140.978851 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -397.267430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.267430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.267430 (E_RNA) where: Base-Base interactions energy: -267.546 where: short stacking energy: -110.450 Base-Backbone interact. energy: 0.166 local terms energy: -129.887873 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -22.670 tors. eta vs tors. theta energy: -35.166 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: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -360.223242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.223242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.223242 (E_RNA) where: Base-Base interactions energy: -257.251 where: short stacking energy: -103.842 Base-Backbone interact. energy: -0.758 local terms energy: -102.214272 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -14.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -316.545968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.545968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.545968 (E_RNA) where: Base-Base interactions energy: -209.810 where: short stacking energy: -83.529 Base-Backbone interact. energy: 0.777 local terms energy: -107.512348 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -18.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -147.957467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.957467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.957467 (E_RNA) where: Base-Base interactions energy: -78.949 where: short stacking energy: -42.641 Base-Backbone interact. energy: 0.475 local terms energy: -69.483414 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -18.614 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: 2.873 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: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -603.748384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.748384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.748384 (E_RNA) where: Base-Base interactions energy: -441.606 where: short stacking energy: -169.666 Base-Backbone interact. energy: -0.000 local terms energy: -162.142107 where: bonds (distance) C4'-P energy: -25.975 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -34.037 flat angles P-C4'-P energy: -25.245 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: 10 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -584.179127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.179127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.179127 (E_RNA) where: Base-Base interactions energy: -426.978 where: short stacking energy: -163.431 Base-Backbone interact. energy: -0.240 local terms energy: -156.961675 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -594.316879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.316879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.316879 (E_RNA) where: Base-Base interactions energy: -443.867 where: short stacking energy: -170.000 Base-Backbone interact. energy: -0.239 local terms energy: -150.211185 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -51.650 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -589.411900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.411900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.411900 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -159.767 Base-Backbone interact. energy: -0.001 local terms energy: -158.244160 where: bonds (distance) C4'-P energy: -27.868 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -524.365833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.365833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365833 (E_RNA) where: Base-Base interactions energy: -372.736 where: short stacking energy: -146.451 Base-Backbone interact. energy: -0.573 local terms energy: -152.898576 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -526.429086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.429086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.429086 (E_RNA) where: Base-Base interactions energy: -378.985 where: short stacking energy: -140.634 Base-Backbone interact. energy: -0.863 local terms energy: -146.580571 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -41.002 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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -371.204605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.204605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.204605 (E_RNA) where: Base-Base interactions energy: -237.813 where: short stacking energy: -101.855 Base-Backbone interact. energy: -1.054 local terms energy: -132.337601 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -32.103 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -27.798 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: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -389.194111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.194111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.194111 (E_RNA) where: Base-Base interactions energy: -279.831 where: short stacking energy: -122.302 Base-Backbone interact. energy: 0.425 local terms energy: -109.787970 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -13.045 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -320.592342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.592342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.592342 (E_RNA) where: Base-Base interactions energy: -217.127 where: short stacking energy: -91.647 Base-Backbone interact. energy: -0.819 local terms energy: -102.646567 where: bonds (distance) C4'-P energy: -18.920 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -21.232 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: 315 Temperature: 1.350000 Total energy: -163.370608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.370608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.370608 (E_RNA) where: Base-Base interactions energy: -87.907 where: short stacking energy: -49.884 Base-Backbone interact. energy: -0.465 local terms energy: -74.997905 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -2.335 tors. eta vs tors. theta energy: -4.907 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: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -604.851536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.851536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.851536 (E_RNA) where: Base-Base interactions energy: -436.722 where: short stacking energy: -171.564 Base-Backbone interact. energy: -0.167 local terms energy: -167.962777 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -33.962 flat angles P-C4'-P energy: -27.460 tors. eta vs tors. theta energy: -53.027 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: 316 Temperature: 0.950000 Total energy: -609.736583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.736583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.736583 (E_RNA) where: Base-Base interactions energy: -438.703 where: short stacking energy: -168.948 Base-Backbone interact. energy: -0.631 local terms energy: -170.402702 where: bonds (distance) C4'-P energy: -30.295 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -36.818 flat angles P-C4'-P energy: -24.890 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -592.833788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.833788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.833788 (E_RNA) where: Base-Base interactions energy: -428.261 where: short stacking energy: -163.581 Base-Backbone interact. energy: -0.001 local terms energy: -164.571450 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -585.734390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734390 (E_RNA) where: Base-Base interactions energy: -426.928 where: short stacking energy: -159.762 Base-Backbone interact. energy: -0.001 local terms energy: -158.805689 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -49.440 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -545.254647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.254647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.254647 (E_RNA) where: Base-Base interactions energy: -397.270 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.308 local terms energy: -147.676266 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -41.363 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: 316 Temperature: 1.150000 Total energy: -518.377383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.377383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.377383 (E_RNA) where: Base-Base interactions energy: -378.647 where: short stacking energy: -141.948 Base-Backbone interact. energy: -0.234 local terms energy: -139.496233 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -38.286 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: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -373.451301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.451301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451301 (E_RNA) where: Base-Base interactions energy: -265.664 where: short stacking energy: -109.184 Base-Backbone interact. energy: -0.447 local terms energy: -107.340906 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -340.109575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.109575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.109575 (E_RNA) where: Base-Base interactions energy: -241.207 where: short stacking energy: -108.080 Base-Backbone interact. energy: -0.038 local terms energy: -98.864730 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -26.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -320.657202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.657202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.657202 (E_RNA) where: Base-Base interactions energy: -203.155 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.265 local terms energy: -117.236678 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -177.565164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.565164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.565164 (E_RNA) where: Base-Base interactions energy: -82.868 where: short stacking energy: -46.216 Base-Backbone interact. energy: -1.902 local terms energy: -94.207378 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -6.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.412 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -604.505871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.505871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.505871 (E_RNA) where: Base-Base interactions energy: -441.169 where: short stacking energy: -165.869 Base-Backbone interact. energy: -0.001 local terms energy: -163.336650 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -34.752 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -594.094193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.094193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.094193 (E_RNA) where: Base-Base interactions energy: -434.052 where: short stacking energy: -159.318 Base-Backbone interact. energy: -0.000 local terms energy: -160.041530 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -51.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -590.981100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.981100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.981100 (E_RNA) where: Base-Base interactions energy: -429.305 where: short stacking energy: -162.032 Base-Backbone interact. energy: -0.000 local terms energy: -161.675779 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -30.194 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -49.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -573.285937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.285937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.285937 (E_RNA) where: Base-Base interactions energy: -421.168 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.302 local terms energy: -151.815954 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -23.960 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -542.169655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.169655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.169655 (E_RNA) where: Base-Base interactions energy: -391.177 where: short stacking energy: -149.898 Base-Backbone interact. energy: 0.886 local terms energy: -151.879356 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -43.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -517.126785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.126785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.126785 (E_RNA) where: Base-Base interactions energy: -378.112 where: short stacking energy: -142.154 Base-Backbone interact. energy: 0.723 local terms energy: -141.035485 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -39.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -354.183407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.183407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.183407 (E_RNA) where: Base-Base interactions energy: -237.485 where: short stacking energy: -98.062 Base-Backbone interact. energy: -0.071 local terms energy: -116.626626 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -315.708593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.708593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.708593 (E_RNA) where: Base-Base interactions energy: -223.017 where: short stacking energy: -86.352 Base-Backbone interact. energy: -0.358 local terms energy: -93.136843 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.803 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -333.107768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.107768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.107768 (E_RNA) where: Base-Base interactions energy: -224.175 where: short stacking energy: -82.752 Base-Backbone interact. energy: 1.238 local terms energy: -110.794332 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -26.553 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -20.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -170.142216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.142216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.142216 (E_RNA) where: Base-Base interactions energy: -84.430 where: short stacking energy: -40.683 Base-Backbone interact. energy: 0.241 local terms energy: -87.196706 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -13.894 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: 1.244 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -615.131357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.131357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.131357 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -167.641 Base-Backbone interact. energy: -0.012 local terms energy: -172.507144 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -52.439 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -598.473726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.473726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.473726 (E_RNA) where: Base-Base interactions energy: -438.074 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.001 local terms energy: -160.399124 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -34.202 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -584.115547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.115547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.115547 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -160.818 Base-Backbone interact. energy: -0.045 local terms energy: -156.512664 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -27.840 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -592.508314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.508314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.508314 (E_RNA) where: Base-Base interactions energy: -426.902 where: short stacking energy: -158.721 Base-Backbone interact. energy: -0.005 local terms energy: -165.601082 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -29.695 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -48.441 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: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -522.422281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.422281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.422281 (E_RNA) where: Base-Base interactions energy: -387.182 where: short stacking energy: -144.459 Base-Backbone interact. energy: -0.989 local terms energy: -134.251577 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -37.516 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -542.171998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.171998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.171998 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -142.036 Base-Backbone interact. energy: 1.128 local terms energy: -150.052747 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -43.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -341.272636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.272636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.272636 (E_RNA) where: Base-Base interactions energy: -227.782 where: short stacking energy: -96.876 Base-Backbone interact. energy: 0.632 local terms energy: -114.122693 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -329.556515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.556515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.556515 (E_RNA) where: Base-Base interactions energy: -215.670 where: short stacking energy: -85.133 Base-Backbone interact. energy: 0.218 local terms energy: -117.056992 where: bonds (distance) C4'-P energy: -24.203 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.952 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -325.211647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.211647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.211647 (E_RNA) where: Base-Base interactions energy: -209.791 where: short stacking energy: -87.784 Base-Backbone interact. energy: -1.079 local terms energy: -114.748843 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -164.761902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.761902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.761902 (E_RNA) where: Base-Base interactions energy: -86.923 where: short stacking energy: -40.747 Base-Backbone interact. energy: -0.892 local terms energy: -76.946931 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -19.115 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -600.978203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.978203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.978203 (E_RNA) where: Base-Base interactions energy: -436.257 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.001 local terms energy: -164.720146 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -23.450 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -591.853430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.853430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.853430 (E_RNA) where: Base-Base interactions energy: -432.470 where: short stacking energy: -167.048 Base-Backbone interact. energy: -0.007 local terms energy: -159.376011 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -49.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -590.685643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.685643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.685643 (E_RNA) where: Base-Base interactions energy: -429.333 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.000 local terms energy: -162.017246 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -25.507 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: 0.665 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -544.008680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.008680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.008680 (E_RNA) where: Base-Base interactions energy: -393.992 where: short stacking energy: -149.344 Base-Backbone interact. energy: -0.291 local terms energy: -149.725286 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -28.421 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -43.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -580.301805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.301805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.301805 (E_RNA) where: Base-Base interactions energy: -425.868 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.123 local terms energy: -154.310790 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -51.866 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: 319 Temperature: 1.150000 Total energy: -541.776637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776637 (E_RNA) where: Base-Base interactions energy: -398.031 where: short stacking energy: -148.268 Base-Backbone interact. energy: -0.170 local terms energy: -145.943446 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -43.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -318.354871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.354871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.354871 (E_RNA) where: Base-Base interactions energy: -201.310 where: short stacking energy: -95.559 Base-Backbone interact. energy: -0.398 local terms energy: -116.646543 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -20.700 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: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -338.272362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.272362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.272362 (E_RNA) where: Base-Base interactions energy: -224.870 where: short stacking energy: -102.342 Base-Backbone interact. energy: -0.267 local terms energy: -113.135115 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -296.390605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.390605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.390605 (E_RNA) where: Base-Base interactions energy: -192.757 where: short stacking energy: -85.738 Base-Backbone interact. energy: 1.874 local terms energy: -106.048102 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -15.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -138.590227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.590227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.590227 (E_RNA) where: Base-Base interactions energy: -57.118 where: short stacking energy: -41.185 Base-Backbone interact. energy: -1.420 local terms energy: -80.549958 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -606.585049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.585049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.585049 (E_RNA) where: Base-Base interactions energy: -439.968 where: short stacking energy: -167.104 Base-Backbone interact. energy: -0.331 local terms energy: -166.286475 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -27.353 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -586.938006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.938006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.938006 (E_RNA) where: Base-Base interactions energy: -430.493 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.005 local terms energy: -156.439736 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -21.284 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: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -588.921351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.921351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.921351 (E_RNA) where: Base-Base interactions energy: -425.915 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.000 local terms energy: -163.005785 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.231 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: 4, replica: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -540.612827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.612827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.612827 (E_RNA) where: Base-Base interactions energy: -396.195 where: short stacking energy: -149.363 Base-Backbone interact. energy: -0.937 local terms energy: -143.480463 where: bonds (distance) C4'-P energy: -30.602 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -569.818762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.818762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.818762 (E_RNA) where: Base-Base interactions energy: -417.374 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.163 local terms energy: -152.898465 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -26.525 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -545.008952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.008952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.008952 (E_RNA) where: Base-Base interactions energy: -404.746 where: short stacking energy: -149.903 Base-Backbone interact. energy: -0.276 local terms energy: -145.345120 where: bonds (distance) C4'-P energy: -28.407 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.358 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -339.775351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.775351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.775351 (E_RNA) where: Base-Base interactions energy: -226.069 where: short stacking energy: -100.534 Base-Backbone interact. energy: 1.259 local terms energy: -115.663792 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -26.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -323.404441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.404441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.404441 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.634 local terms energy: -114.082848 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -18.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -334.511601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.511601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.511601 (E_RNA) where: Base-Base interactions energy: -231.315 where: short stacking energy: -92.664 Base-Backbone interact. energy: -1.349 local terms energy: -101.847203 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -19.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -154.650282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.650282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.650282 (E_RNA) where: Base-Base interactions energy: -64.849 where: short stacking energy: -55.851 Base-Backbone interact. energy: 0.218 local terms energy: -90.018672 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -611.771865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.771865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.771865 (E_RNA) where: Base-Base interactions energy: -447.538 where: short stacking energy: -170.623 Base-Backbone interact. energy: -0.745 local terms energy: -163.488484 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -35.866 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -51.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -595.374367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.374367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374367 (E_RNA) where: Base-Base interactions energy: -436.098 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.239 local terms energy: -159.037237 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -32.501 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -25.701 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: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -593.582594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.582594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.582594 (E_RNA) where: Base-Base interactions energy: -435.766 where: short stacking energy: -165.688 Base-Backbone interact. energy: -0.001 local terms energy: -157.816004 where: bonds (distance) C4'-P energy: -26.434 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -51.141 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: 1 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -598.031315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.031315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.031315 (E_RNA) where: Base-Base interactions energy: -437.766 where: short stacking energy: -169.232 Base-Backbone interact. energy: -0.001 local terms energy: -160.264151 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -532.260328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.260328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.260328 (E_RNA) where: Base-Base interactions energy: -393.130 where: short stacking energy: -136.908 Base-Backbone interact. energy: 1.646 local terms energy: -140.776636 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -40.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -533.939761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.939761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.939761 (E_RNA) where: Base-Base interactions energy: -404.198 where: short stacking energy: -155.960 Base-Backbone interact. energy: -0.087 local terms energy: -132.110510 where: bonds (distance) C4'-P energy: -18.456 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -43.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.456 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -347.881530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.881530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.881530 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -106.254 Base-Backbone interact. energy: -1.654 local terms energy: -117.688309 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -23.630 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -311.891231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.891231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.891231 (E_RNA) where: Base-Base interactions energy: -204.348 where: short stacking energy: -89.266 Base-Backbone interact. energy: -0.545 local terms energy: -106.998731 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -17.539 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: 9, replica: 3 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -282.487219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.487219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.487219 (E_RNA) where: Base-Base interactions energy: -179.986 where: short stacking energy: -76.435 Base-Backbone interact. energy: -0.466 local terms energy: -102.034793 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -12.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -131.322555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.322555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.322555 (E_RNA) where: Base-Base interactions energy: -52.189 where: short stacking energy: -36.744 Base-Backbone interact. energy: 1.526 local terms energy: -80.837928 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: 5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -603.011771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.011771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.011771 (E_RNA) where: Base-Base interactions energy: -432.707 where: short stacking energy: -168.125 Base-Backbone interact. energy: -0.122 local terms energy: -170.183141 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -24.842 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: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -599.431807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.431807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.431807 (E_RNA) where: Base-Base interactions energy: -443.464 where: short stacking energy: -168.510 Base-Backbone interact. energy: -0.001 local terms energy: -155.967410 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -50.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -587.126326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.126326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.126326 (E_RNA) where: Base-Base interactions energy: -425.528 where: short stacking energy: -164.515 Base-Backbone interact. energy: -0.631 local terms energy: -160.967996 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.739 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: 4, replica: 10 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -582.429270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.429270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.429270 (E_RNA) where: Base-Base interactions energy: -422.218 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.043 local terms energy: -160.168553 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -48.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -535.011057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.011057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.011057 (E_RNA) where: Base-Base interactions energy: -396.399 where: short stacking energy: -145.148 Base-Backbone interact. energy: 0.142 local terms energy: -138.754366 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -39.706 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: 322 Temperature: 1.150000 Total energy: -531.638468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.638468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.638468 (E_RNA) where: Base-Base interactions energy: -390.731 where: short stacking energy: -145.457 Base-Backbone interact. energy: -0.626 local terms energy: -141.120443 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -24.646 tors. eta vs tors. theta energy: -42.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -332.288558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.288558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.288558 (E_RNA) where: Base-Base interactions energy: -214.140 where: short stacking energy: -96.294 Base-Backbone interact. energy: -0.114 local terms energy: -118.842017 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -25.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -302.416567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.416567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.416567 (E_RNA) where: Base-Base interactions energy: -197.787 where: short stacking energy: -91.107 Base-Backbone interact. energy: -0.217 local terms energy: -104.411769 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.572 tors. eta vs tors. theta energy: -17.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -294.723091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.723091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.723091 (E_RNA) where: Base-Base interactions energy: -197.793 where: short stacking energy: -85.758 Base-Backbone interact. energy: -0.502 local terms energy: -98.687888 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.947 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: 2.260 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -129.753318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.753318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.753318 (E_RNA) where: Base-Base interactions energy: -51.721 where: short stacking energy: -42.606 Base-Backbone interact. energy: -2.132 local terms energy: -75.900422 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -17.570 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: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -602.897106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.897106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.897106 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -165.580 Base-Backbone interact. energy: -0.000 local terms energy: -167.711150 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -25.011 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -600.246640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.246640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.246640 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -164.236 Base-Backbone interact. energy: -0.280 local terms energy: -162.931060 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.544 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -595.886618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.886618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.886618 (E_RNA) where: Base-Base interactions energy: -435.281 where: short stacking energy: -161.473 Base-Backbone interact. energy: -0.000 local terms energy: -160.604779 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.478 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -569.000675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.000675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.000675 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -156.386 Base-Backbone interact. energy: -0.464 local terms energy: -154.373453 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -542.234114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.234114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.234114 (E_RNA) where: Base-Base interactions energy: -393.891 where: short stacking energy: -144.637 Base-Backbone interact. energy: -0.232 local terms energy: -148.111454 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -43.404 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -522.961342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.961342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.961342 (E_RNA) where: Base-Base interactions energy: -374.854 where: short stacking energy: -143.067 Base-Backbone interact. energy: -1.451 local terms energy: -147.388843 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -26.300 tors. eta vs tors. theta energy: -39.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -324.363533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.363533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.363533 (E_RNA) where: Base-Base interactions energy: -199.650 where: short stacking energy: -82.458 Base-Backbone interact. energy: -0.666 local terms energy: -124.047393 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -18.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -311.415661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.415661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.415661 (E_RNA) where: Base-Base interactions energy: -197.693 where: short stacking energy: -100.210 Base-Backbone interact. energy: -0.123 local terms energy: -113.600037 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -285.447581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.447581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.447581 (E_RNA) where: Base-Base interactions energy: -185.787 where: short stacking energy: -79.876 Base-Backbone interact. energy: -0.323 local terms energy: -99.526907 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -12.950 tors. eta vs tors. theta energy: -14.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -127.990999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.990999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.990999 (E_RNA) where: Base-Base interactions energy: -45.412 where: short stacking energy: -24.500 Base-Backbone interact. energy: 3.674 local terms energy: -86.253608 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -9.964 tors. eta vs tors. theta energy: -0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -609.559476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.559476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.559476 (E_RNA) where: Base-Base interactions energy: -440.303 where: short stacking energy: -169.314 Base-Backbone interact. energy: -0.001 local terms energy: -169.255186 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -23.422 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: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -598.576742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.576742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.576742 (E_RNA) where: Base-Base interactions energy: -437.603 where: short stacking energy: -162.923 Base-Backbone interact. energy: -0.303 local terms energy: -160.670538 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -34.891 flat angles P-C4'-P energy: -21.825 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -588.218279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218279 (E_RNA) where: Base-Base interactions energy: -428.376 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.000 local terms energy: -160.045573 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -48.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -577.990843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.990843 (E_RNA) where: Base-Base interactions energy: -429.898 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.106 local terms energy: -148.266976 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -21.051 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: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -537.231330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.231330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.231330 (E_RNA) where: Base-Base interactions energy: -394.886 where: short stacking energy: -147.212 Base-Backbone interact. energy: -0.726 local terms energy: -145.984201 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -24.028 tors. eta vs tors. theta energy: -40.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.365 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -533.457691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.457691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.457691 (E_RNA) where: Base-Base interactions energy: -389.854 where: short stacking energy: -148.918 Base-Backbone interact. energy: -0.297 local terms energy: -143.307013 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -327.290523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.290523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.290523 (E_RNA) where: Base-Base interactions energy: -225.545 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.773 local terms energy: -100.972676 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -21.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -293.675228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.675228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.675228 (E_RNA) where: Base-Base interactions energy: -171.728 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.762 local terms energy: -121.185989 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -17.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -290.463268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.463268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.463268 (E_RNA) where: Base-Base interactions energy: -189.446 where: short stacking energy: -86.010 Base-Backbone interact. energy: 0.192 local terms energy: -103.017829 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -19.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.809 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -127.133921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.133921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.133921 (E_RNA) where: Base-Base interactions energy: -43.240 where: short stacking energy: -40.382 Base-Backbone interact. energy: 0.957 local terms energy: -84.941252 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -24.052 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -615.948939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.948939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.948939 (E_RNA) where: Base-Base interactions energy: -445.143 where: short stacking energy: -172.782 Base-Backbone interact. energy: -0.156 local terms energy: -170.649739 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -51.341 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: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -593.444016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.444016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.444016 (E_RNA) where: Base-Base interactions energy: -434.512 where: short stacking energy: -168.915 Base-Backbone interact. energy: -0.007 local terms energy: -158.924652 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -50.669 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -590.842972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.842972 (E_RNA) where: Base-Base interactions energy: -433.090 where: short stacking energy: -164.025 Base-Backbone interact. energy: -0.004 local terms energy: -157.749152 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.871 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: 4, replica: 10 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -576.383293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383293 (E_RNA) where: Base-Base interactions energy: -429.978 where: short stacking energy: -158.917 Base-Backbone interact. energy: -0.049 local terms energy: -149.502795 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -531.174342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.174342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.174342 (E_RNA) where: Base-Base interactions energy: -391.290 where: short stacking energy: -146.087 Base-Backbone interact. energy: -1.744 local terms energy: -138.140555 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -38.799 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: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -528.208334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.208334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.208334 (E_RNA) where: Base-Base interactions energy: -384.285 where: short stacking energy: -141.116 Base-Backbone interact. energy: -0.152 local terms energy: -144.218413 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -41.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -325.220051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.220051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.220051 (E_RNA) where: Base-Base interactions energy: -204.355 where: short stacking energy: -89.293 Base-Backbone interact. energy: -0.081 local terms energy: -120.784211 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -27.827 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -20.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -290.151907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.151907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.151907 (E_RNA) where: Base-Base interactions energy: -189.504 where: short stacking energy: -74.300 Base-Backbone interact. energy: 0.529 local terms energy: -101.176016 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -14.093 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: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -325.785817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.785817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.785817 (E_RNA) where: Base-Base interactions energy: -216.921 where: short stacking energy: -94.445 Base-Backbone interact. energy: 0.003 local terms energy: -108.868026 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -147.159879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.159879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.159879 (E_RNA) where: Base-Base interactions energy: -62.646 where: short stacking energy: -42.162 Base-Backbone interact. energy: -0.661 local terms energy: -83.852787 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: 4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.485370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.485370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.485370 (E_RNA) where: Base-Base interactions energy: -434.518 where: short stacking energy: -166.301 Base-Backbone interact. energy: -0.002 local terms energy: -161.965412 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -22.778 tors. eta vs tors. theta energy: -50.969 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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -599.533230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.533230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.533230 (E_RNA) where: Base-Base interactions energy: -436.746 where: short stacking energy: -164.824 Base-Backbone interact. energy: -0.006 local terms energy: -162.781059 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -50.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -593.416627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.416627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.416627 (E_RNA) where: Base-Base interactions energy: -434.401 where: short stacking energy: -164.962 Base-Backbone interact. energy: -0.000 local terms energy: -159.015052 where: bonds (distance) C4'-P energy: -28.076 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -32.686 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -587.961856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.961856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.961856 (E_RNA) where: Base-Base interactions energy: -431.359 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.074 local terms energy: -159.498817 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -25.076 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -532.106510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.106510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.106510 (E_RNA) where: Base-Base interactions energy: -392.853 where: short stacking energy: -141.064 Base-Backbone interact. energy: -1.367 local terms energy: -138.214642 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -31.925 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -39.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -517.929567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.929567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.929567 (E_RNA) where: Base-Base interactions energy: -374.081 where: short stacking energy: -143.123 Base-Backbone interact. energy: 1.060 local terms energy: -144.908008 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -40.994 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: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -300.367379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.367379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.367379 (E_RNA) where: Base-Base interactions energy: -197.144 where: short stacking energy: -78.717 Base-Backbone interact. energy: -0.272 local terms energy: -102.951476 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -12.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -307.720706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.720706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.720706 (E_RNA) where: Base-Base interactions energy: -196.532 where: short stacking energy: -89.901 Base-Backbone interact. energy: -0.261 local terms energy: -110.927033 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -23.020 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: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -317.388480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.388480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.388480 (E_RNA) where: Base-Base interactions energy: -204.436 where: short stacking energy: -95.536 Base-Backbone interact. energy: -0.092 local terms energy: -112.860316 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -134.879115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.879115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.879115 (E_RNA) where: Base-Base interactions energy: -53.505 where: short stacking energy: -38.589 Base-Backbone interact. energy: 0.406 local terms energy: -82.034822 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: 0.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -599.109410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.109410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.109410 (E_RNA) where: Base-Base interactions energy: -437.823 where: short stacking energy: -166.101 Base-Backbone interact. energy: -0.045 local terms energy: -161.242001 where: bonds (distance) C4'-P energy: -28.611 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -599.343799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.343799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.343799 (E_RNA) where: Base-Base interactions energy: -430.745 where: short stacking energy: -160.667 Base-Backbone interact. energy: -0.239 local terms energy: -168.360206 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.488 tors. eta vs tors. theta energy: -51.571 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -597.401468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.401468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401468 (E_RNA) where: Base-Base interactions energy: -434.164 where: short stacking energy: -169.945 Base-Backbone interact. energy: -0.001 local terms energy: -163.236083 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -30.232 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -26.707 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: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -581.071892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.071892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.071892 (E_RNA) where: Base-Base interactions energy: -430.971 where: short stacking energy: -165.114 Base-Backbone interact. energy: -0.374 local terms energy: -149.726934 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -31.734 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -53.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -518.070221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.070221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.070221 (E_RNA) where: Base-Base interactions energy: -385.237 where: short stacking energy: -143.397 Base-Backbone interact. energy: -1.560 local terms energy: -132.675821 where: bonds (distance) C4'-P energy: -22.982 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.403 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -519.260982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.260982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.260982 (E_RNA) where: Base-Base interactions energy: -376.245 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.205 local terms energy: -142.810544 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -312.020408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.020408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.020408 (E_RNA) where: Base-Base interactions energy: -191.833 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.471 local terms energy: -119.716995 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -17.485 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -296.993020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.993020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.993020 (E_RNA) where: Base-Base interactions energy: -186.399 where: short stacking energy: -83.326 Base-Backbone interact. energy: 0.837 local terms energy: -111.431308 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -16.271 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -298.593527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.593527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.593527 (E_RNA) where: Base-Base interactions energy: -188.827 where: short stacking energy: -79.179 Base-Backbone interact. energy: -1.115 local terms energy: -108.651496 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -22.963 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -15.335 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: 327 Temperature: 1.350000 Total energy: -130.177047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.177047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.177047 (E_RNA) where: Base-Base interactions energy: -53.087 where: short stacking energy: -40.440 Base-Backbone interact. energy: 0.842 local terms energy: -77.931148 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -1.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -601.718924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.718924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.718924 (E_RNA) where: Base-Base interactions energy: -436.965 where: short stacking energy: -161.891 Base-Backbone interact. energy: 1.284 local terms energy: -166.038351 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -25.141 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -588.359518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.359518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.359518 (E_RNA) where: Base-Base interactions energy: -432.672 where: short stacking energy: -165.415 Base-Backbone interact. energy: -0.001 local terms energy: -155.687328 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -31.591 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -581.339291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.339291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.339291 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.001 local terms energy: -151.936639 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -49.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -585.657752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.657752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.657752 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -160.199 Base-Backbone interact. energy: -0.000 local terms energy: -157.314731 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -47.446 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: 328 Temperature: 1.100000 Total energy: -519.285660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.285660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.285660 (E_RNA) where: Base-Base interactions energy: -381.711 where: short stacking energy: -146.845 Base-Backbone interact. energy: -0.235 local terms energy: -137.340300 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -37.071 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: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -502.345287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.345287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.345287 (E_RNA) where: Base-Base interactions energy: -370.725 where: short stacking energy: -137.958 Base-Backbone interact. energy: -1.020 local terms energy: -130.600757 where: bonds (distance) C4'-P energy: -29.426 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -300.827125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.827125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.827125 (E_RNA) where: Base-Base interactions energy: -185.267 where: short stacking energy: -86.045 Base-Backbone interact. energy: -1.075 local terms energy: -116.602097 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -13.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.117 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -287.902403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.902403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.902403 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -89.395 Base-Backbone interact. energy: -0.265 local terms energy: -81.934350 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -13.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -310.872117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.872117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.872117 (E_RNA) where: Base-Base interactions energy: -209.910 where: short stacking energy: -88.375 Base-Backbone interact. energy: -0.157 local terms energy: -100.805839 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -17.284 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: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -133.322067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.322067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.322067 (E_RNA) where: Base-Base interactions energy: -55.273 where: short stacking energy: -27.237 Base-Backbone interact. energy: -1.068 local terms energy: -76.981052 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -13.256 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: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -615.868841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.868841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.868841 (E_RNA) where: Base-Base interactions energy: -445.320 where: short stacking energy: -170.578 Base-Backbone interact. energy: -0.056 local terms energy: -170.493820 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -28.819 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: 2, replica: 10 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -591.797887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.797887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.797887 (E_RNA) where: Base-Base interactions energy: -432.241 where: short stacking energy: -163.787 Base-Backbone interact. energy: -0.164 local terms energy: -159.796832 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -22.592 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: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -596.683675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.683675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.683675 (E_RNA) where: Base-Base interactions energy: -437.163 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.000 local terms energy: -159.520238 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -31.223 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -49.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -581.287464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.287464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.287464 (E_RNA) where: Base-Base interactions energy: -429.309 where: short stacking energy: -169.302 Base-Backbone interact. energy: -0.004 local terms energy: -151.974688 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -51.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -528.782573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.782573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.782573 (E_RNA) where: Base-Base interactions energy: -391.858 where: short stacking energy: -143.916 Base-Backbone interact. energy: -0.947 local terms energy: -135.978166 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -29.209 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -498.114460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.114460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.114460 (E_RNA) where: Base-Base interactions energy: -361.132 where: short stacking energy: -130.291 Base-Backbone interact. energy: -0.716 local terms energy: -136.266329 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -32.768 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: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -327.371393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.371393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.371393 (E_RNA) where: Base-Base interactions energy: -225.178 where: short stacking energy: -97.379 Base-Backbone interact. energy: -0.229 local terms energy: -101.964542 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -20.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -334.149396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.149396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.149396 (E_RNA) where: Base-Base interactions energy: -231.485 where: short stacking energy: -96.836 Base-Backbone interact. energy: 2.170 local terms energy: -104.834997 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -18.410 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: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -302.445270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.445270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.445270 (E_RNA) where: Base-Base interactions energy: -204.968 where: short stacking energy: -80.200 Base-Backbone interact. energy: -0.892 local terms energy: -96.584446 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -7.785 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: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -127.577564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.577564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.577564 (E_RNA) where: Base-Base interactions energy: -43.106 where: short stacking energy: -38.267 Base-Backbone interact. energy: -0.412 local terms energy: -84.059576 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -27.493 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -3.094 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: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -592.795778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.795778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.795778 (E_RNA) where: Base-Base interactions energy: -438.139 where: short stacking energy: -168.099 Base-Backbone interact. energy: -0.076 local terms energy: -154.580783 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -26.610 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: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -593.002010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.002010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.002010 (E_RNA) where: Base-Base interactions energy: -430.340 where: short stacking energy: -166.886 Base-Backbone interact. energy: -0.000 local terms energy: -164.361885 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.300 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: 1.700 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -601.244608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.244608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.244608 (E_RNA) where: Base-Base interactions energy: -433.741 where: short stacking energy: -160.761 Base-Backbone interact. energy: -0.041 local terms energy: -167.462816 where: bonds (distance) C4'-P energy: -27.892 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -581.437423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.437423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.437423 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.157 local terms energy: -147.170432 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -21.795 tors. eta vs tors. theta energy: -48.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -547.068003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.068003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068003 (E_RNA) where: Base-Base interactions energy: -399.081 where: short stacking energy: -145.318 Base-Backbone interact. energy: -1.332 local terms energy: -148.214122 where: bonds (distance) C4'-P energy: -28.329 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -516.287551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.287551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.287551 (E_RNA) where: Base-Base interactions energy: -373.758 where: short stacking energy: -149.572 Base-Backbone interact. energy: 0.176 local terms energy: -142.706253 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -40.887 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -337.878616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.878616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.878616 (E_RNA) where: Base-Base interactions energy: -234.756 where: short stacking energy: -101.195 Base-Backbone interact. energy: -0.227 local terms energy: -102.895417 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -24.384 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -341.667870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.667870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.667870 (E_RNA) where: Base-Base interactions energy: -215.517 where: short stacking energy: -83.263 Base-Backbone interact. energy: -1.095 local terms energy: -125.055943 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -19.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -284.016636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.016636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.016636 (E_RNA) where: Base-Base interactions energy: -171.788 where: short stacking energy: -77.026 Base-Backbone interact. energy: -0.122 local terms energy: -112.106832 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -132.004710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.004710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.004710 (E_RNA) where: Base-Base interactions energy: -44.405 where: short stacking energy: -44.405 Base-Backbone interact. energy: -0.112 local terms energy: -87.488304 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: 0.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -598.048921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.048921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.048921 (E_RNA) where: Base-Base interactions energy: -434.599 where: short stacking energy: -165.917 Base-Backbone interact. energy: -0.002 local terms energy: -163.584460 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -35.393 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -51.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -599.764299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.764299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.764299 (E_RNA) where: Base-Base interactions energy: -433.722 where: short stacking energy: -166.102 Base-Backbone interact. energy: -0.002 local terms energy: -166.040637 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -22.632 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -584.632165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.632165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.632165 (E_RNA) where: Base-Base interactions energy: -423.723 where: short stacking energy: -155.238 Base-Backbone interact. energy: -0.239 local terms energy: -161.607390 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -27.118 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: 0.936 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -588.218326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.218326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.218326 (E_RNA) where: Base-Base interactions energy: -429.455 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.001 local terms energy: -158.762458 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -25.152 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -525.754816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.754816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.754816 (E_RNA) where: Base-Base interactions energy: -372.037 where: short stacking energy: -137.518 Base-Backbone interact. energy: -0.690 local terms energy: -153.027870 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -31.173 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -40.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -495.745260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.745260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.745260 (E_RNA) where: Base-Base interactions energy: -370.100 where: short stacking energy: -144.129 Base-Backbone interact. energy: -1.242 local terms energy: -124.402681 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -42.419 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: 7, replica: 7 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -368.655809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.655809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.655809 (E_RNA) where: Base-Base interactions energy: -252.463 where: short stacking energy: -103.476 Base-Backbone interact. energy: 0.958 local terms energy: -117.150948 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -323.670124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670124 (E_RNA) where: Base-Base interactions energy: -205.892 where: short stacking energy: -104.378 Base-Backbone interact. energy: -0.337 local terms energy: -117.441867 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -30.072 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -23.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -323.867143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.867143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.867143 (E_RNA) where: Base-Base interactions energy: -212.723 where: short stacking energy: -92.182 Base-Backbone interact. energy: -0.320 local terms energy: -110.824105 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -132.398173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.398173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.398173 (E_RNA) where: Base-Base interactions energy: -50.915 where: short stacking energy: -37.628 Base-Backbone interact. energy: 0.197 local terms energy: -81.841764 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -31.340 flat angles C4'-P-C4' energy: -14.812 flat angles P-C4'-P energy: -14.883 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: 0.161 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -606.062322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.062322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.062322 (E_RNA) where: Base-Base interactions energy: -438.791 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.002 local terms energy: -167.270191 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -50.030 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: 2, replica: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -596.804064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.804064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.804064 (E_RNA) where: Base-Base interactions energy: -433.953 where: short stacking energy: -169.640 Base-Backbone interact. energy: -0.001 local terms energy: -162.849886 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -600.558546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.558546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.558546 (E_RNA) where: Base-Base interactions energy: -436.593 where: short stacking energy: -164.042 Base-Backbone interact. energy: -0.041 local terms energy: -164.361788 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -50.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -596.546097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.546097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546097 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -169.659 Base-Backbone interact. energy: -0.000 local terms energy: -159.470753 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -51.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -523.566798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.566798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.566798 (E_RNA) where: Base-Base interactions energy: -377.347 where: short stacking energy: -137.788 Base-Backbone interact. energy: -0.094 local terms energy: -146.125996 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -31.828 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -525.689029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.689029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.689029 (E_RNA) where: Base-Base interactions energy: -382.407 where: short stacking energy: -139.924 Base-Backbone interact. energy: 2.343 local terms energy: -145.624699 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -42.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -382.313616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.313616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.313616 (E_RNA) where: Base-Base interactions energy: -261.753 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.622 local terms energy: -119.938499 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -11.184 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -324.213411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.213411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.213411 (E_RNA) where: Base-Base interactions energy: -211.229 where: short stacking energy: -99.520 Base-Backbone interact. energy: -0.317 local terms energy: -112.667663 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -28.108 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -11.581 tors. eta vs tors. theta energy: -20.583 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: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -320.932999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.932999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.932999 (E_RNA) where: Base-Base interactions energy: -214.374 where: short stacking energy: -92.213 Base-Backbone interact. energy: -0.654 local terms energy: -105.905231 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -18.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -128.046808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.046808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.046808 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -38.765 Base-Backbone interact. energy: 0.303 local terms energy: -87.558469 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: 3.751 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: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -603.872555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.872555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.872555 (E_RNA) where: Base-Base interactions energy: -436.086 where: short stacking energy: -164.862 Base-Backbone interact. energy: -0.218 local terms energy: -167.567711 where: bonds (distance) C4'-P energy: -27.579 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -50.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -592.417383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.417383 (E_RNA) where: Base-Base interactions energy: -434.433 where: short stacking energy: -164.645 Base-Backbone interact. energy: -0.001 local terms energy: -157.983700 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -50.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -591.038590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.038590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.038590 (E_RNA) where: Base-Base interactions energy: -433.178 where: short stacking energy: -169.894 Base-Backbone interact. energy: -0.051 local terms energy: -157.836287 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -580.748057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.748057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.748057 (E_RNA) where: Base-Base interactions energy: -419.568 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.003 local terms energy: -161.416030 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -28.828 flat angles C4'-P-C4' energy: -28.587 flat angles P-C4'-P energy: -23.514 tors. eta vs tors. theta energy: -47.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.239 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -501.689439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.689439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.689439 (E_RNA) where: Base-Base interactions energy: -365.727 where: short stacking energy: -142.454 Base-Backbone interact. energy: -0.870 local terms energy: -135.093207 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -522.370089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.370089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.370089 (E_RNA) where: Base-Base interactions energy: -381.546 where: short stacking energy: -143.704 Base-Backbone interact. energy: -0.087 local terms energy: -142.322716 where: bonds (distance) C4'-P energy: -24.125 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -22.834 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: 1.586 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -379.711592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.711592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.711592 (E_RNA) where: Base-Base interactions energy: -251.505 where: short stacking energy: -104.557 Base-Backbone interact. energy: -0.257 local terms energy: -127.948832 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -31.221 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: 8, replica: 3 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -315.018621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.018621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.018621 (E_RNA) where: Base-Base interactions energy: -217.329 where: short stacking energy: -93.823 Base-Backbone interact. energy: -0.173 local terms energy: -97.516116 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -20.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -285.369950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.369950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.369950 (E_RNA) where: Base-Base interactions energy: -189.996 where: short stacking energy: -77.472 Base-Backbone interact. energy: -0.191 local terms energy: -95.182989 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -11.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -146.256050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.256050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.256050 (E_RNA) where: Base-Base interactions energy: -70.268 where: short stacking energy: -31.691 Base-Backbone interact. energy: -0.625 local terms energy: -75.363712 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: 9.934 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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -605.852934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.852934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.852934 (E_RNA) where: Base-Base interactions energy: -439.148 where: short stacking energy: -170.257 Base-Backbone interact. energy: -0.001 local terms energy: -166.703370 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -25.995 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -599.816814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.816814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.816814 (E_RNA) where: Base-Base interactions energy: -437.385 where: short stacking energy: -167.970 Base-Backbone interact. energy: -0.001 local terms energy: -162.430110 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -586.395212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.395212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.395212 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -166.269 Base-Backbone interact. energy: -0.063 local terms energy: -162.080288 where: bonds (distance) C4'-P energy: -27.962 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -34.729 flat angles P-C4'-P energy: -25.607 tors. eta vs tors. theta energy: -47.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -591.356692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.356692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.356692 (E_RNA) where: Base-Base interactions energy: -425.210 where: short stacking energy: -162.037 Base-Backbone interact. energy: -1.213 local terms energy: -164.933859 where: bonds (distance) C4'-P energy: -29.434 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -23.873 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -524.904263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.904263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.904263 (E_RNA) where: Base-Base interactions energy: -374.117 where: short stacking energy: -135.389 Base-Backbone interact. energy: -0.345 local terms energy: -151.594924 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -28.092 tors. eta vs tors. theta energy: -36.111 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: 6, replica: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -509.771616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.771616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.771616 (E_RNA) where: Base-Base interactions energy: -377.451 where: short stacking energy: -141.187 Base-Backbone interact. energy: 0.260 local terms energy: -132.580623 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -39.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -345.900874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.900874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.900874 (E_RNA) where: Base-Base interactions energy: -231.701 where: short stacking energy: -106.164 Base-Backbone interact. energy: -1.316 local terms energy: -112.883387 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -372.884096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.884096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.884096 (E_RNA) where: Base-Base interactions energy: -261.893 where: short stacking energy: -107.761 Base-Backbone interact. energy: -0.294 local terms energy: -110.696919 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -266.794581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.794581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.794581 (E_RNA) where: Base-Base interactions energy: -177.165 where: short stacking energy: -82.081 Base-Backbone interact. energy: 8.140 local terms energy: -97.769949 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -8.306 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: 10, replica: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -136.941477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.941477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.941477 (E_RNA) where: Base-Base interactions energy: -37.976 where: short stacking energy: -37.008 Base-Backbone interact. energy: 0.287 local terms energy: -99.252334 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -3.229 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -607.283650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.283650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.283650 (E_RNA) where: Base-Base interactions energy: -442.235 where: short stacking energy: -171.809 Base-Backbone interact. energy: -0.001 local terms energy: -165.048327 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -607.451662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.451662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.451662 (E_RNA) where: Base-Base interactions energy: -438.069 where: short stacking energy: -168.914 Base-Backbone interact. energy: -0.000 local terms energy: -169.382635 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -24.941 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -594.185197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.185197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.185197 (E_RNA) where: Base-Base interactions energy: -436.322 where: short stacking energy: -166.739 Base-Backbone interact. energy: -0.293 local terms energy: -157.570183 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -31.511 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -588.147671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.147671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.147671 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -164.764 Base-Backbone interact. energy: -0.405 local terms energy: -154.378116 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -51.196 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: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -520.594159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.594159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.594159 (E_RNA) where: Base-Base interactions energy: -385.707 where: short stacking energy: -143.732 Base-Backbone interact. energy: -0.287 local terms energy: -134.599900 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -507.930055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.930055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.930055 (E_RNA) where: Base-Base interactions energy: -374.150 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.300 local terms energy: -133.479590 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -24.574 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -344.056835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.056835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.056835 (E_RNA) where: Base-Base interactions energy: -216.447 where: short stacking energy: -102.191 Base-Backbone interact. energy: 1.962 local terms energy: -129.571631 where: bonds (distance) C4'-P energy: -24.510 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -24.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -347.735571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.735571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.735571 (E_RNA) where: Base-Base interactions energy: -236.964 where: short stacking energy: -90.896 Base-Backbone interact. energy: -0.465 local terms energy: -110.306441 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -17.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -279.991862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.991862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.991862 (E_RNA) where: Base-Base interactions energy: -178.817 where: short stacking energy: -84.573 Base-Backbone interact. energy: 0.400 local terms energy: -101.574621 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -15.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -146.342468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.342468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.342468 (E_RNA) where: Base-Base interactions energy: -58.704 where: short stacking energy: -53.017 Base-Backbone interact. energy: -0.627 local terms energy: -87.011210 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -29.560 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -601.255416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.255416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.255416 (E_RNA) where: Base-Base interactions energy: -436.828 where: short stacking energy: -165.096 Base-Backbone interact. energy: -0.000 local terms energy: -164.530011 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -32.473 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -600.483890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.483890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.483890 (E_RNA) where: Base-Base interactions energy: -439.418 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.002 local terms energy: -161.063853 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -35.514 flat angles P-C4'-P energy: -26.870 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -595.599205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.599205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.599205 (E_RNA) where: Base-Base interactions energy: -438.898 where: short stacking energy: -170.310 Base-Backbone interact. energy: -0.006 local terms energy: -156.695992 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -50.734 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -583.833128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.833128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.833128 (E_RNA) where: Base-Base interactions energy: -430.888 where: short stacking energy: -161.568 Base-Backbone interact. energy: -0.042 local terms energy: -152.903280 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -26.789 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -23.392 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -510.580003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.580003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.580003 (E_RNA) where: Base-Base interactions energy: -370.486 where: short stacking energy: -143.908 Base-Backbone interact. energy: 3.113 local terms energy: -143.206637 where: bonds (distance) C4'-P energy: -28.715 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -506.118576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.118576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.118576 (E_RNA) where: Base-Base interactions energy: -378.506 where: short stacking energy: -134.489 Base-Backbone interact. energy: -0.286 local terms energy: -129.176687 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.851 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -362.953440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.953440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.953440 (E_RNA) where: Base-Base interactions energy: -257.674 where: short stacking energy: -100.255 Base-Backbone interact. energy: 0.116 local terms energy: -105.395713 where: bonds (distance) C4'-P energy: -11.308 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -24.380 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: 3 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -332.863083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.863083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.863083 (E_RNA) where: Base-Base interactions energy: -229.206 where: short stacking energy: -100.797 Base-Backbone interact. energy: -0.032 local terms energy: -103.625585 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -306.436790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.436790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.436790 (E_RNA) where: Base-Base interactions energy: -199.098 where: short stacking energy: -91.010 Base-Backbone interact. energy: -0.154 local terms energy: -107.185421 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -19.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -123.129395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.129395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.129395 (E_RNA) where: Base-Base interactions energy: -49.479 where: short stacking energy: -41.754 Base-Backbone interact. energy: -0.291 local terms energy: -73.539765 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: 5.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -603.344277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.344277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.344277 (E_RNA) where: Base-Base interactions energy: -437.795 where: short stacking energy: -168.004 Base-Backbone interact. energy: -0.003 local terms energy: -165.546757 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -27.813 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: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -595.392462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.392462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.392462 (E_RNA) where: Base-Base interactions energy: -434.862 where: short stacking energy: -169.387 Base-Backbone interact. energy: -0.002 local terms energy: -160.528468 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -27.350 tors. eta vs tors. theta energy: -53.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -593.053087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.053087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.053087 (E_RNA) where: Base-Base interactions energy: -431.210 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.122 local terms energy: -161.721548 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -576.842376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.842376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.842376 (E_RNA) where: Base-Base interactions energy: -427.916 where: short stacking energy: -163.039 Base-Backbone interact. energy: -0.006 local terms energy: -149.213234 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -48.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -495.735186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.735186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.735186 (E_RNA) where: Base-Base interactions energy: -372.360 where: short stacking energy: -139.497 Base-Backbone interact. energy: 0.868 local terms energy: -124.242623 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -39.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -507.365532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.365532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.365532 (E_RNA) where: Base-Base interactions energy: -364.939 where: short stacking energy: -137.857 Base-Backbone interact. energy: -1.633 local terms energy: -142.389624 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -378.450006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.450006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.450006 (E_RNA) where: Base-Base interactions energy: -247.733 where: short stacking energy: -110.503 Base-Backbone interact. energy: -1.051 local terms energy: -129.666047 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -30.482 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -29.517 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: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -287.393699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.393699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.393699 (E_RNA) where: Base-Base interactions energy: -179.911 where: short stacking energy: -78.617 Base-Backbone interact. energy: -1.645 local terms energy: -105.837162 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -20.423 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: 337 Temperature: 1.300000 Total energy: -315.677414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.677414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.677414 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -93.359 Base-Backbone interact. energy: -1.150 local terms energy: -97.315641 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -124.883492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.883492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.883492 (E_RNA) where: Base-Base interactions energy: -49.083 where: short stacking energy: -34.441 Base-Backbone interact. energy: -0.621 local terms energy: -75.179517 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -5.960 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -591.552270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.552270 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -165.165 Base-Backbone interact. energy: -0.415 local terms energy: -159.288221 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -30.560 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -597.557923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.557923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.557923 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.323 local terms energy: -168.772037 where: bonds (distance) C4'-P energy: -30.369 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -34.289 flat angles P-C4'-P energy: -23.027 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: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -599.387032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.387032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.387032 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -162.226 Base-Backbone interact. energy: -0.041 local terms energy: -165.293177 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -48.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -580.132936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.132936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.132936 (E_RNA) where: Base-Base interactions energy: -423.226 where: short stacking energy: -160.246 Base-Backbone interact. energy: -0.000 local terms energy: -156.906607 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -507.727893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.727893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.727893 (E_RNA) where: Base-Base interactions energy: -370.124 where: short stacking energy: -138.885 Base-Backbone interact. energy: -0.878 local terms energy: -137.333431 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -30.566 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -19.176 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: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -507.751548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.751548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.751548 (E_RNA) where: Base-Base interactions energy: -371.546 where: short stacking energy: -140.161 Base-Backbone interact. energy: -0.469 local terms energy: -135.736331 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -39.668 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: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -311.222496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.222496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.222496 (E_RNA) where: Base-Base interactions energy: -210.734 where: short stacking energy: -118.548 Base-Backbone interact. energy: -0.314 local terms energy: -100.174077 where: bonds (distance) C4'-P energy: -24.009 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -19.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -380.640076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.640076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.640076 (E_RNA) where: Base-Base interactions energy: -259.253 where: short stacking energy: -121.164 Base-Backbone interact. energy: 1.439 local terms energy: -122.825983 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -28.540 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -33.121 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: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -309.002359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.002359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.002359 (E_RNA) where: Base-Base interactions energy: -203.651 where: short stacking energy: -96.362 Base-Backbone interact. energy: -0.014 local terms energy: -105.336643 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -16.352 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -128.334798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.334798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.334798 (E_RNA) where: Base-Base interactions energy: -45.081 where: short stacking energy: -32.719 Base-Backbone interact. energy: -0.783 local terms energy: -82.471278 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -5.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -594.446857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.446857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.446857 (E_RNA) where: Base-Base interactions energy: -437.107 where: short stacking energy: -164.431 Base-Backbone interact. energy: -0.001 local terms energy: -157.339078 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -47.485 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -595.832755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.832755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.832755 (E_RNA) where: Base-Base interactions energy: -437.685 where: short stacking energy: -167.670 Base-Backbone interact. energy: -0.124 local terms energy: -158.023974 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -49.816 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: 3, replica: 1 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -587.095009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.095009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.095009 (E_RNA) where: Base-Base interactions energy: -421.670 where: short stacking energy: -163.282 Base-Backbone interact. energy: -0.003 local terms energy: -165.421685 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -50.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -579.231498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.231498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231498 (E_RNA) where: Base-Base interactions energy: -424.015 where: short stacking energy: -157.810 Base-Backbone interact. energy: -0.000 local terms energy: -155.216710 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -26.014 tors. eta vs tors. theta energy: -48.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -497.645288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.645288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.645288 (E_RNA) where: Base-Base interactions energy: -358.170 where: short stacking energy: -137.161 Base-Backbone interact. energy: 0.510 local terms energy: -139.985340 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -36.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -492.634074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.634074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.634074 (E_RNA) where: Base-Base interactions energy: -358.517 where: short stacking energy: -138.481 Base-Backbone interact. energy: -0.594 local terms energy: -133.523300 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -37.063 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: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -306.495684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.495684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.495684 (E_RNA) where: Base-Base interactions energy: -207.175 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.387 local terms energy: -99.021158 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -18.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -366.208138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.208138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.208138 (E_RNA) where: Base-Base interactions energy: -251.053 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.019 local terms energy: -115.136663 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -28.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -307.660727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.660727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.660727 (E_RNA) where: Base-Base interactions energy: -191.693 where: short stacking energy: -84.475 Base-Backbone interact. energy: -0.366 local terms energy: -115.601375 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -134.184709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.184709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.184709 (E_RNA) where: Base-Base interactions energy: -52.442 where: short stacking energy: -34.352 Base-Backbone interact. energy: -1.116 local terms energy: -80.627408 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -607.258417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.258417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.258417 (E_RNA) where: Base-Base interactions energy: -435.994 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.001 local terms energy: -171.263681 where: bonds (distance) C4'-P energy: -32.842 bonds (distance) P-C4' energy: -34.127 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -49.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -587.471643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.471643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.471643 (E_RNA) where: Base-Base interactions energy: -434.303 where: short stacking energy: -167.614 Base-Backbone interact. energy: -0.002 local terms energy: -153.733888 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -28.771 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -20.536 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: 0.567 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -593.706519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.706519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.706519 (E_RNA) where: Base-Base interactions energy: -434.812 where: short stacking energy: -168.444 Base-Backbone interact. energy: -0.157 local terms energy: -158.756338 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -30.257 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -48.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -585.111723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.111723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.111723 (E_RNA) where: Base-Base interactions energy: -429.945 where: short stacking energy: -164.029 Base-Backbone interact. energy: -0.001 local terms energy: -155.165796 where: bonds (distance) C4'-P energy: -27.134 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -522.616468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.616468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.616468 (E_RNA) where: Base-Base interactions energy: -379.742 where: short stacking energy: -146.485 Base-Backbone interact. energy: -0.308 local terms energy: -142.566037 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -32.603 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -496.433171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.433171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.433171 (E_RNA) where: Base-Base interactions energy: -361.350 where: short stacking energy: -142.920 Base-Backbone interact. energy: -1.707 local terms energy: -133.376490 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -38.501 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: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -336.937590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.937590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.937590 (E_RNA) where: Base-Base interactions energy: -239.214 where: short stacking energy: -90.504 Base-Backbone interact. energy: 3.730 local terms energy: -102.689666 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -294.237484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.237484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.237484 (E_RNA) where: Base-Base interactions energy: -194.598 where: short stacking energy: -89.663 Base-Backbone interact. energy: -0.206 local terms energy: -99.434185 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -10.349 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: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -291.994284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.994284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.994284 (E_RNA) where: Base-Base interactions energy: -193.424 where: short stacking energy: -84.397 Base-Backbone interact. energy: 0.791 local terms energy: -99.361544 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -16.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -172.507352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.507352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.507352 (E_RNA) where: Base-Base interactions energy: -109.442 where: short stacking energy: -54.923 Base-Backbone interact. energy: 1.518 local terms energy: -64.583550 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -16.283 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: 2.881 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -600.600342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.600342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.600342 (E_RNA) where: Base-Base interactions energy: -431.453 where: short stacking energy: -160.430 Base-Backbone interact. energy: -0.002 local terms energy: -169.145219 where: bonds (distance) C4'-P energy: -34.005 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -28.440 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -600.391327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.391327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.391327 (E_RNA) where: Base-Base interactions energy: -438.338 where: short stacking energy: -166.963 Base-Backbone interact. energy: -0.000 local terms energy: -162.053234 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -28.353 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -26.005 tors. eta vs tors. theta energy: -50.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -597.958859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.958859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.958859 (E_RNA) where: Base-Base interactions energy: -436.120 where: short stacking energy: -165.026 Base-Backbone interact. energy: -0.042 local terms energy: -161.796661 where: bonds (distance) C4'-P energy: -27.983 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -51.669 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -527.697363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.697363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.697363 (E_RNA) where: Base-Base interactions energy: -391.554 where: short stacking energy: -154.296 Base-Backbone interact. energy: 0.393 local terms energy: -136.536637 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -568.356516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.356516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.356516 (E_RNA) where: Base-Base interactions energy: -423.932 where: short stacking energy: -156.445 Base-Backbone interact. energy: -0.158 local terms energy: -144.266742 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -23.976 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: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -519.937165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.937165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.937165 (E_RNA) where: Base-Base interactions energy: -378.080 where: short stacking energy: -135.966 Base-Backbone interact. energy: -1.500 local terms energy: -140.356736 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.795 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -345.849245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.849245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.849245 (E_RNA) where: Base-Base interactions energy: -225.611 where: short stacking energy: -103.843 Base-Backbone interact. energy: -0.821 local terms energy: -120.022524 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -27.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -308.870726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.870726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.870726 (E_RNA) where: Base-Base interactions energy: -191.475 where: short stacking energy: -83.219 Base-Backbone interact. energy: -0.227 local terms energy: -117.169562 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -22.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -305.384223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.384223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.384223 (E_RNA) where: Base-Base interactions energy: -199.995 where: short stacking energy: -83.692 Base-Backbone interact. energy: -0.329 local terms energy: -105.159329 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -19.761 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: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -139.851303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.851303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.851303 (E_RNA) where: Base-Base interactions energy: -55.355 where: short stacking energy: -31.617 Base-Backbone interact. energy: 2.134 local terms energy: -86.630217 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: 3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -598.145803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.145803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.145803 (E_RNA) where: Base-Base interactions energy: -438.764 where: short stacking energy: -168.588 Base-Backbone interact. energy: -0.004 local terms energy: -159.377928 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.680 tors. eta vs tors. theta energy: -51.846 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -591.628824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.628824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.628824 (E_RNA) where: Base-Base interactions energy: -433.076 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.042 local terms energy: -158.511047 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -30.428 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -21.181 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -590.827597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.827597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.827597 (E_RNA) where: Base-Base interactions energy: -437.299 where: short stacking energy: -169.053 Base-Backbone interact. energy: -0.587 local terms energy: -152.940750 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -517.171011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.171011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.171011 (E_RNA) where: Base-Base interactions energy: -375.413 where: short stacking energy: -145.233 Base-Backbone interact. energy: 3.332 local terms energy: -145.089929 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -40.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -578.856243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.856243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.856243 (E_RNA) where: Base-Base interactions energy: -426.553 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.239 local terms energy: -152.063431 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -506.415245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.415245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.415245 (E_RNA) where: Base-Base interactions energy: -366.742 where: short stacking energy: -145.688 Base-Backbone interact. energy: 0.430 local terms energy: -140.103675 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -22.563 tors. eta vs tors. theta energy: -38.950 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: 7, replica: 7 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -365.684036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.684036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.684036 (E_RNA) where: Base-Base interactions energy: -244.923 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.066 local terms energy: -120.695486 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -28.195 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -316.764667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.764667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.764667 (E_RNA) where: Base-Base interactions energy: -199.201 where: short stacking energy: -88.851 Base-Backbone interact. energy: -0.620 local terms energy: -116.943536 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -301.187713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.187713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.187713 (E_RNA) where: Base-Base interactions energy: -190.426 where: short stacking energy: -84.527 Base-Backbone interact. energy: -0.333 local terms energy: -110.428443 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -19.840 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: 10, replica: 4 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -130.438161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.438161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.438161 (E_RNA) where: Base-Base interactions energy: -47.898 where: short stacking energy: -43.910 Base-Backbone interact. energy: 1.528 local terms energy: -84.067822 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: 7.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -603.838430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.838430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.838430 (E_RNA) where: Base-Base interactions energy: -433.753 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.001 local terms energy: -170.084403 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -49.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -595.398582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.398582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.398582 (E_RNA) where: Base-Base interactions energy: -428.412 where: short stacking energy: -160.372 Base-Backbone interact. energy: -0.001 local terms energy: -166.985292 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -27.381 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: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -606.202942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.202942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.202942 (E_RNA) where: Base-Base interactions energy: -438.588 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.000 local terms energy: -167.614300 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -52.416 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: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -575.914172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914172 (E_RNA) where: Base-Base interactions energy: -423.293 where: short stacking energy: -158.628 Base-Backbone interact. energy: -0.003 local terms energy: -152.617493 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -512.240143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.240143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.240143 (E_RNA) where: Base-Base interactions energy: -379.214 where: short stacking energy: -144.516 Base-Backbone interact. energy: -0.743 local terms energy: -132.282574 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -28.037 flat angles C4'-P-C4' energy: -27.387 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -517.875356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.875356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.875356 (E_RNA) where: Base-Base interactions energy: -374.294 where: short stacking energy: -139.294 Base-Backbone interact. energy: -1.905 local terms energy: -141.677166 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -23.878 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -373.213364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.213364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.213364 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.336 local terms energy: -125.174735 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -31.940 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -28.791 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: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -325.347267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.347267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.347267 (E_RNA) where: Base-Base interactions energy: -221.537 where: short stacking energy: -95.477 Base-Backbone interact. energy: -1.206 local terms energy: -102.604580 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -325.908426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.908426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.908426 (E_RNA) where: Base-Base interactions energy: -217.594 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.045 local terms energy: -108.522648 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -130.756054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.756054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.756054 (E_RNA) where: Base-Base interactions energy: -47.611 where: short stacking energy: -47.799 Base-Backbone interact. energy: 1.076 local terms energy: -84.221465 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: 0.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -603.568707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.568707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.568707 (E_RNA) where: Base-Base interactions energy: -443.241 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.001 local terms energy: -160.326414 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -34.897 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -51.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -592.057960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.057960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.057960 (E_RNA) where: Base-Base interactions energy: -432.165 where: short stacking energy: -165.361 Base-Backbone interact. energy: -0.014 local terms energy: -159.879008 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.181 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: 344 Temperature: 1.000000 Total energy: -585.435273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.435273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.435273 (E_RNA) where: Base-Base interactions energy: -430.773 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.001 local terms energy: -154.661360 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.804 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -577.222490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.222490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.222490 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.042 local terms energy: -151.510370 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -50.981 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: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -521.167622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.167622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.167622 (E_RNA) where: Base-Base interactions energy: -373.368 where: short stacking energy: -144.537 Base-Backbone interact. energy: -0.360 local terms energy: -147.439680 where: bonds (distance) C4'-P energy: -31.567 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -498.036330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.036330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.036330 (E_RNA) where: Base-Base interactions energy: -363.123 where: short stacking energy: -142.499 Base-Backbone interact. energy: -0.269 local terms energy: -134.865336 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -39.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -351.892014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.892014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.892014 (E_RNA) where: Base-Base interactions energy: -239.753 where: short stacking energy: -108.434 Base-Backbone interact. energy: -0.391 local terms energy: -111.810777 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -316.324106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.324106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.324106 (E_RNA) where: Base-Base interactions energy: -219.856 where: short stacking energy: -103.013 Base-Backbone interact. energy: -0.526 local terms energy: -97.630308 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.689 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -303.252082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.252082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.252082 (E_RNA) where: Base-Base interactions energy: -198.256 where: short stacking energy: -82.101 Base-Backbone interact. energy: -0.179 local terms energy: -106.107066 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -12.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -131.304785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.304785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.304785 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -38.038 Base-Backbone interact. energy: 2.507 local terms energy: -88.679478 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -601.265673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.265673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.265673 (E_RNA) where: Base-Base interactions energy: -438.102 where: short stacking energy: -165.297 Base-Backbone interact. energy: -0.003 local terms energy: -163.160245 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -21.671 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: 345 Temperature: 0.950000 Total energy: -590.909234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.909234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.909234 (E_RNA) where: Base-Base interactions energy: -434.383 where: short stacking energy: -167.234 Base-Backbone interact. energy: -0.000 local terms energy: -156.525907 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -50.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -592.384721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.384721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.384721 (E_RNA) where: Base-Base interactions energy: -428.283 where: short stacking energy: -161.616 Base-Backbone interact. energy: -0.001 local terms energy: -164.100178 where: bonds (distance) C4'-P energy: -33.339 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -578.477270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.477270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.477270 (E_RNA) where: Base-Base interactions energy: -428.231 where: short stacking energy: -164.130 Base-Backbone interact. energy: -0.000 local terms energy: -150.245540 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -17.971 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -485.680183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.680183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.680183 (E_RNA) where: Base-Base interactions energy: -358.375 where: short stacking energy: -133.568 Base-Backbone interact. energy: -1.315 local terms energy: -125.989414 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -23.010 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: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -494.671151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.671151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.671151 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -141.202 Base-Backbone interact. energy: 0.237 local terms energy: -131.933169 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -374.561196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.561196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.561196 (E_RNA) where: Base-Base interactions energy: -244.230 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.271 local terms energy: -130.681972 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -345.599620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.599620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.599620 (E_RNA) where: Base-Base interactions energy: -240.287 where: short stacking energy: -103.038 Base-Backbone interact. energy: 0.102 local terms energy: -105.414765 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -22.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -318.716591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.716591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.716591 (E_RNA) where: Base-Base interactions energy: -205.713 where: short stacking energy: -94.074 Base-Backbone interact. energy: 0.916 local terms energy: -113.919533 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.630 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -133.602914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.602914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.602914 (E_RNA) where: Base-Base interactions energy: -45.114 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.153 local terms energy: -88.335708 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: 2.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -600.442789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.442789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.442789 (E_RNA) where: Base-Base interactions energy: -431.752 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.001 local terms energy: -168.690297 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -31.009 flat angles C4'-P-C4' energy: -35.003 flat angles P-C4'-P energy: -26.759 tors. eta vs tors. theta energy: -49.629 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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -599.851829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.851829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.851829 (E_RNA) where: Base-Base interactions energy: -434.060 where: short stacking energy: -165.734 Base-Backbone interact. energy: -0.002 local terms energy: -165.790105 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -29.951 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -584.317349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.317349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.317349 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -159.524 Base-Backbone interact. energy: -0.280 local terms energy: -168.001579 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -34.372 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -577.142788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.142788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.142788 (E_RNA) where: Base-Base interactions energy: -425.126 where: short stacking energy: -160.441 Base-Backbone interact. energy: -0.001 local terms energy: -152.016237 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -498.554971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.554971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.554971 (E_RNA) where: Base-Base interactions energy: -356.234 where: short stacking energy: -131.172 Base-Backbone interact. energy: 0.264 local terms energy: -142.585002 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -495.115909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.115909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.115909 (E_RNA) where: Base-Base interactions energy: -365.734 where: short stacking energy: -134.845 Base-Backbone interact. energy: -0.905 local terms energy: -128.798379 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -39.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -364.641610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.641610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.641610 (E_RNA) where: Base-Base interactions energy: -257.191 where: short stacking energy: -104.289 Base-Backbone interact. energy: 0.471 local terms energy: -107.921335 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -27.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -347.146544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.146544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.146544 (E_RNA) where: Base-Base interactions energy: -239.236 where: short stacking energy: -97.752 Base-Backbone interact. energy: 1.933 local terms energy: -109.843506 where: bonds (distance) C4'-P energy: -18.543 bonds (distance) P-C4' energy: -24.853 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -319.118137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.118137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.118137 (E_RNA) where: Base-Base interactions energy: -202.245 where: short stacking energy: -93.170 Base-Backbone interact. energy: 1.436 local terms energy: -118.480728 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -140.936574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.936574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.936574 (E_RNA) where: Base-Base interactions energy: -56.288 where: short stacking energy: -37.332 Base-Backbone interact. energy: -0.531 local terms energy: -84.117336 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: 1.469 tors. eta vs tors. theta energy: -5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -597.372404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.372404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372404 (E_RNA) where: Base-Base interactions energy: -435.506 where: short stacking energy: -164.016 Base-Backbone interact. energy: -0.122 local terms energy: -161.806265 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -593.543815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.543815 (E_RNA) where: Base-Base interactions energy: -429.316 where: short stacking energy: -164.464 Base-Backbone interact. energy: -0.299 local terms energy: -163.928735 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -33.456 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -50.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -586.368509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.368509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.368509 (E_RNA) where: Base-Base interactions energy: -434.565 where: short stacking energy: -162.148 Base-Backbone interact. energy: -0.013 local terms energy: -151.790899 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -579.148297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.148297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.148297 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -162.715 Base-Backbone interact. energy: -0.001 local terms energy: -146.806022 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -49.756 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -486.959220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.959220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.959220 (E_RNA) where: Base-Base interactions energy: -356.797 where: short stacking energy: -139.215 Base-Backbone interact. energy: 0.596 local terms energy: -130.758150 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -33.774 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: 347 Temperature: 1.150000 Total energy: -510.662460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.662460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.662460 (E_RNA) where: Base-Base interactions energy: -376.924 where: short stacking energy: -140.655 Base-Backbone interact. energy: -0.903 local terms energy: -132.856112 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -38.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -368.152334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.152334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.152334 (E_RNA) where: Base-Base interactions energy: -240.756 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.737 local terms energy: -126.659125 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -31.410 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -27.500 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -376.577410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.577410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.577410 (E_RNA) where: Base-Base interactions energy: -270.988 where: short stacking energy: -105.451 Base-Backbone interact. energy: -0.491 local terms energy: -105.835905 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -13.358 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -312.521922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.521922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.521922 (E_RNA) where: Base-Base interactions energy: -203.842 where: short stacking energy: -91.155 Base-Backbone interact. energy: -1.189 local terms energy: -107.490922 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -14.018 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -147.118330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.118330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.118330 (E_RNA) where: Base-Base interactions energy: -46.237 where: short stacking energy: -44.423 Base-Backbone interact. energy: -2.235 local terms energy: -98.646140 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -604.622531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.622531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.622531 (E_RNA) where: Base-Base interactions energy: -441.348 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.001 local terms energy: -163.273700 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -50.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -598.251438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.251438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.251438 (E_RNA) where: Base-Base interactions energy: -437.281 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.041 local terms energy: -160.929504 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -52.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -585.606015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.606015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.606015 (E_RNA) where: Base-Base interactions energy: -430.364 where: short stacking energy: -164.587 Base-Backbone interact. energy: -0.002 local terms energy: -155.239871 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -50.853 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: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -590.963704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.963704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.963704 (E_RNA) where: Base-Base interactions energy: -428.929 where: short stacking energy: -171.922 Base-Backbone interact. energy: -0.592 local terms energy: -161.442694 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -52.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -517.774012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.774012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.774012 (E_RNA) where: Base-Base interactions energy: -370.269 where: short stacking energy: -129.193 Base-Backbone interact. energy: 0.014 local terms energy: -147.518155 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -31.256 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -37.215 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -510.570491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.570491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.570491 (E_RNA) where: Base-Base interactions energy: -382.885 where: short stacking energy: -143.462 Base-Backbone interact. energy: 2.663 local terms energy: -130.348703 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -34.410 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -400.932743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.932743 (E_RNA) where: Base-Base interactions energy: -287.964 where: short stacking energy: -123.374 Base-Backbone interact. energy: 0.847 local terms energy: -114.330742 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -359.217622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.217622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.217622 (E_RNA) where: Base-Base interactions energy: -237.655 where: short stacking energy: -97.879 Base-Backbone interact. energy: 0.037 local terms energy: -121.599693 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -24.182 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: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -167.683817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.683817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.683817 (E_RNA) where: Base-Base interactions energy: -88.043 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.555 local terms energy: -79.085317 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -12.762 flat angles P-C4'-P energy: -16.024 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: 348 Temperature: 1.350000 Total energy: -274.985693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.985693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.985693 (E_RNA) where: Base-Base interactions energy: -186.423 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.400 local terms energy: -88.162968 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -10.270 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: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -610.258823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.258823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.258823 (E_RNA) where: Base-Base interactions energy: -444.255 where: short stacking energy: -173.853 Base-Backbone interact. energy: -0.146 local terms energy: -165.858057 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -32.428 flat angles C4'-P-C4' energy: -35.037 flat angles P-C4'-P energy: -23.472 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -604.830650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.830650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.830650 (E_RNA) where: Base-Base interactions energy: -441.729 where: short stacking energy: -167.480 Base-Backbone interact. energy: -0.122 local terms energy: -162.978991 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -32.029 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -48.373 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: 349 Temperature: 1.000000 Total energy: -592.948657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.948657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.948657 (E_RNA) where: Base-Base interactions energy: -435.725 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.001 local terms energy: -157.223411 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -49.647 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: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -591.398812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.398812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.398812 (E_RNA) where: Base-Base interactions energy: -434.746 where: short stacking energy: -159.947 Base-Backbone interact. energy: -0.610 local terms energy: -156.195689 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -519.341738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.341738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.341738 (E_RNA) where: Base-Base interactions energy: -384.281 where: short stacking energy: -143.146 Base-Backbone interact. energy: 0.320 local terms energy: -135.380389 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -36.827 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: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -508.111472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.111472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.111472 (E_RNA) where: Base-Base interactions energy: -375.619 where: short stacking energy: -142.749 Base-Backbone interact. energy: 6.483 local terms energy: -138.975442 where: bonds (distance) C4'-P energy: -30.388 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -36.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -401.953913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.953913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.953913 (E_RNA) where: Base-Base interactions energy: -278.747 where: short stacking energy: -107.702 Base-Backbone interact. energy: -0.793 local terms energy: -122.708126 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -330.853956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.853956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.853956 (E_RNA) where: Base-Base interactions energy: -233.050 where: short stacking energy: -98.314 Base-Backbone interact. energy: -0.742 local terms energy: -97.062338 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -21.581 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: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -161.865648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.865648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.865648 (E_RNA) where: Base-Base interactions energy: -96.445 where: short stacking energy: -39.446 Base-Backbone interact. energy: 0.071 local terms energy: -65.491612 where: bonds (distance) C4'-P energy: -15.342 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: 6.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -262.596444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.596444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.596444 (E_RNA) where: Base-Base interactions energy: -170.334 where: short stacking energy: -66.722 Base-Backbone interact. energy: -1.150 local terms energy: -91.112909 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -18.281 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -604.466180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.466180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.466180 (E_RNA) where: Base-Base interactions energy: -443.970 where: short stacking energy: -172.496 Base-Backbone interact. energy: -0.042 local terms energy: -160.454831 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -35.272 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -591.725153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.725153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.725153 (E_RNA) where: Base-Base interactions energy: -434.822 where: short stacking energy: -165.812 Base-Backbone interact. energy: -0.044 local terms energy: -156.859141 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -595.581283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.581283 (E_RNA) where: Base-Base interactions energy: -431.075 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.280 local terms energy: -164.226283 where: bonds (distance) C4'-P energy: -27.365 bonds (distance) P-C4' energy: -29.607 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -50.380 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: 350 Temperature: 1.050000 Total energy: -587.309111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.309111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.309111 (E_RNA) where: Base-Base interactions energy: -429.275 where: short stacking energy: -168.964 Base-Backbone interact. energy: -0.042 local terms energy: -157.992967 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -25.313 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: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -516.426536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.426536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.426536 (E_RNA) where: Base-Base interactions energy: -376.333 where: short stacking energy: -147.906 Base-Backbone interact. energy: -0.033 local terms energy: -140.060026 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -33.116 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -496.942017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.942017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.942017 (E_RNA) where: Base-Base interactions energy: -366.860 where: short stacking energy: -140.262 Base-Backbone interact. energy: 0.318 local terms energy: -130.400562 where: bonds (distance) C4'-P energy: -19.036 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -36.145 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: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -390.880547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.880547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.880547 (E_RNA) where: Base-Base interactions energy: -278.768 where: short stacking energy: -108.311 Base-Backbone interact. energy: -0.500 local terms energy: -111.612721 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -368.520405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.520405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.520405 (E_RNA) where: Base-Base interactions energy: -252.279 where: short stacking energy: -101.807 Base-Backbone interact. energy: -0.539 local terms energy: -119.627055 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -28.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.924 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -299.304200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.304200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.304200 (E_RNA) where: Base-Base interactions energy: -193.498 where: short stacking energy: -89.472 Base-Backbone interact. energy: 0.551 local terms energy: -106.357924 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -17.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -144.448093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.448093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.448093 (E_RNA) where: Base-Base interactions energy: -58.643 where: short stacking energy: -52.996 Base-Backbone interact. energy: 0.379 local terms energy: -86.184236 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -3.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -597.381366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.381366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.381366 (E_RNA) where: Base-Base interactions energy: -431.932 where: short stacking energy: -162.353 Base-Backbone interact. energy: -0.238 local terms energy: -165.211344 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -599.048044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.048044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.048044 (E_RNA) where: Base-Base interactions energy: -435.254 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.000 local terms energy: -163.793251 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.202 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: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -589.321519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.321519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.321519 (E_RNA) where: Base-Base interactions energy: -423.129 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.004 local terms energy: -166.188694 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -24.921 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -586.341919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.341919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.341919 (E_RNA) where: Base-Base interactions energy: -426.905 where: short stacking energy: -161.798 Base-Backbone interact. energy: -0.001 local terms energy: -159.435959 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -27.296 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -519.897816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.897816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.897816 (E_RNA) where: Base-Base interactions energy: -384.710 where: short stacking energy: -137.838 Base-Backbone interact. energy: -0.914 local terms energy: -134.273727 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -498.889974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.889974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.889974 (E_RNA) where: Base-Base interactions energy: -369.845 where: short stacking energy: -134.936 Base-Backbone interact. energy: -0.178 local terms energy: -128.867773 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -29.921 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -404.656065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.656065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.656065 (E_RNA) where: Base-Base interactions energy: -288.380 where: short stacking energy: -116.659 Base-Backbone interact. energy: 0.630 local terms energy: -117.492956 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -27.133 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -27.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -357.979018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.979018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.979018 (E_RNA) where: Base-Base interactions energy: -233.618 where: short stacking energy: -95.272 Base-Backbone interact. energy: -0.142 local terms energy: -124.241321 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -26.776 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -312.359726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.359726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.359726 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -76.669 Base-Backbone interact. energy: -0.533 local terms energy: -115.542059 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -14.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -184.275554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.275554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.275554 (E_RNA) where: Base-Base interactions energy: -89.649 where: short stacking energy: -51.325 Base-Backbone interact. energy: -0.221 local terms energy: -94.405474 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -3.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -603.460860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.460860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.460860 (E_RNA) where: Base-Base interactions energy: -425.028 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.633 local terms energy: -177.799468 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -26.239 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -593.058486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.058486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.058486 (E_RNA) where: Base-Base interactions energy: -430.479 where: short stacking energy: -162.290 Base-Backbone interact. energy: -0.123 local terms energy: -162.456757 where: bonds (distance) C4'-P energy: -27.641 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -33.055 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -584.702963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.702963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.702963 (E_RNA) where: Base-Base interactions energy: -427.183 where: short stacking energy: -167.595 Base-Backbone interact. energy: -0.005 local terms energy: -157.514215 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -28.849 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -49.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -584.070040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.070040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.070040 (E_RNA) where: Base-Base interactions energy: -428.740 where: short stacking energy: -168.401 Base-Backbone interact. energy: -0.004 local terms energy: -155.326668 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -49.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -525.249412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.249412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.249412 (E_RNA) where: Base-Base interactions energy: -382.138 where: short stacking energy: -134.758 Base-Backbone interact. energy: -0.498 local terms energy: -143.114756 where: bonds (distance) C4'-P energy: -30.077 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -502.560767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.560767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.560767 (E_RNA) where: Base-Base interactions energy: -380.891 where: short stacking energy: -135.501 Base-Backbone interact. energy: 2.184 local terms energy: -123.853761 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -38.503 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -385.647559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.647559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.647559 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -100.007 Base-Backbone interact. energy: -0.423 local terms energy: -122.637301 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -284.411756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.411756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.411756 (E_RNA) where: Base-Base interactions energy: -170.013 where: short stacking energy: -76.445 Base-Backbone interact. energy: -0.778 local terms energy: -113.711739 where: bonds (distance) C4'-P energy: -30.113 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -310.961532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.961532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.961532 (E_RNA) where: Base-Base interactions energy: -203.702 where: short stacking energy: -89.569 Base-Backbone interact. energy: -0.658 local terms energy: -106.601153 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -16.304 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: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -137.353436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.353436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.353436 (E_RNA) where: Base-Base interactions energy: -49.639 where: short stacking energy: -48.796 Base-Backbone interact. energy: -0.553 local terms energy: -87.161528 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: 1.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -624.712132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.712132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.712132 (E_RNA) where: Base-Base interactions energy: -452.281 where: short stacking energy: -169.575 Base-Backbone interact. energy: -0.122 local terms energy: -172.308477 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -52.257 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: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -595.827151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.827151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.827151 (E_RNA) where: Base-Base interactions energy: -435.395 where: short stacking energy: -167.279 Base-Backbone interact. energy: -0.212 local terms energy: -160.220788 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -50.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -592.178094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.178094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.178094 (E_RNA) where: Base-Base interactions energy: -435.915 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.006 local terms energy: -156.257327 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -25.476 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: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -580.030236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.030236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.030236 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -163.897 Base-Backbone interact. energy: -0.000 local terms energy: -151.148336 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -526.662620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.662620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.662620 (E_RNA) where: Base-Base interactions energy: -377.965 where: short stacking energy: -143.840 Base-Backbone interact. energy: -0.247 local terms energy: -149.098621 where: bonds (distance) C4'-P energy: -27.233 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -34.021 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -501.864625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.864625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.864625 (E_RNA) where: Base-Base interactions energy: -377.627 where: short stacking energy: -130.724 Base-Backbone interact. energy: 5.085 local terms energy: -129.322520 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -34.664 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: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -385.390297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.390297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.390297 (E_RNA) where: Base-Base interactions energy: -275.637 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.626 local terms energy: -109.587899 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -317.623580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.623580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.623580 (E_RNA) where: Base-Base interactions energy: -204.221 where: short stacking energy: -85.412 Base-Backbone interact. energy: -0.310 local terms energy: -113.092307 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -28.115 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -274.257818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.257818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.257818 (E_RNA) where: Base-Base interactions energy: -160.687 where: short stacking energy: -64.925 Base-Backbone interact. energy: -0.123 local terms energy: -113.446937 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -15.559 tors. eta vs tors. theta energy: -20.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -135.788662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.788662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.788662 (E_RNA) where: Base-Base interactions energy: -66.415 where: short stacking energy: -51.141 Base-Backbone interact. energy: -0.076 local terms energy: -72.029717 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.732 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -598.627431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.627431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.627431 (E_RNA) where: Base-Base interactions energy: -439.093 where: short stacking energy: -167.516 Base-Backbone interact. energy: -0.266 local terms energy: -159.268208 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -31.087 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -50.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -588.664175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.664175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.664175 (E_RNA) where: Base-Base interactions energy: -430.775 where: short stacking energy: -164.166 Base-Backbone interact. energy: -0.011 local terms energy: -157.877993 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -49.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -576.138560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.138560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.138560 (E_RNA) where: Base-Base interactions energy: -425.366 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.005 local terms energy: -150.767428 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -23.500 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -583.334284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.334284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.334284 (E_RNA) where: Base-Base interactions energy: -426.082 where: short stacking energy: -167.213 Base-Backbone interact. energy: -0.043 local terms energy: -157.209754 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -534.394602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.394602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.394602 (E_RNA) where: Base-Base interactions energy: -387.019 where: short stacking energy: -145.577 Base-Backbone interact. energy: -1.429 local terms energy: -145.945752 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -514.909979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.909979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.909979 (E_RNA) where: Base-Base interactions energy: -382.434 where: short stacking energy: -141.416 Base-Backbone interact. energy: -0.159 local terms energy: -132.317613 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -35.341 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: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -357.601441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.601441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.601441 (E_RNA) where: Base-Base interactions energy: -248.917 where: short stacking energy: -101.979 Base-Backbone interact. energy: -0.574 local terms energy: -108.647410 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -14.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.537 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -323.750594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.750594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.750594 (E_RNA) where: Base-Base interactions energy: -216.661 where: short stacking energy: -82.256 Base-Backbone interact. energy: -0.819 local terms energy: -106.270530 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -14.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -309.941372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.941372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.941372 (E_RNA) where: Base-Base interactions energy: -208.797 where: short stacking energy: -94.191 Base-Backbone interact. energy: -0.162 local terms energy: -100.982223 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -137.723916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.723916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.723916 (E_RNA) where: Base-Base interactions energy: -56.688 where: short stacking energy: -36.861 Base-Backbone interact. energy: 5.335 local terms energy: -86.371587 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -607.927385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.927385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.927385 (E_RNA) where: Base-Base interactions energy: -446.147 where: short stacking energy: -170.579 Base-Backbone interact. energy: -0.000 local terms energy: -161.779998 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -50.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -593.298871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.298871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.298871 (E_RNA) where: Base-Base interactions energy: -432.824 where: short stacking energy: -167.241 Base-Backbone interact. energy: -0.002 local terms energy: -160.472300 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -33.084 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -22.098 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -577.847195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.847195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.847195 (E_RNA) where: Base-Base interactions energy: -426.064 where: short stacking energy: -165.832 Base-Backbone interact. energy: -0.032 local terms energy: -151.752039 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -19.378 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: 4, replica: 10 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -571.899430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.899430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.899430 (E_RNA) where: Base-Base interactions energy: -417.381 where: short stacking energy: -163.523 Base-Backbone interact. energy: -0.157 local terms energy: -154.361527 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -518.257275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.257275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.257275 (E_RNA) where: Base-Base interactions energy: -379.922 where: short stacking energy: -138.226 Base-Backbone interact. energy: -0.412 local terms energy: -139.492522 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -30.293 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -519.772500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.772500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.772500 (E_RNA) where: Base-Base interactions energy: -374.947 where: short stacking energy: -140.180 Base-Backbone interact. energy: 0.104 local terms energy: -144.929237 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -36.674 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: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -367.375724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.375724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.375724 (E_RNA) where: Base-Base interactions energy: -239.074 where: short stacking energy: -92.149 Base-Backbone interact. energy: -0.733 local terms energy: -127.569458 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -21.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -332.782712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.782712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.782712 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -98.577 Base-Backbone interact. energy: -0.017 local terms energy: -105.645567 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -22.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -306.726009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.726009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.726009 (E_RNA) where: Base-Base interactions energy: -208.159 where: short stacking energy: -94.199 Base-Backbone interact. energy: 1.536 local terms energy: -100.418945 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -15.056 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: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -126.532090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.532090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.532090 (E_RNA) where: Base-Base interactions energy: -43.317 where: short stacking energy: -31.836 Base-Backbone interact. energy: 0.357 local terms energy: -83.571795 where: bonds (distance) C4'-P energy: -29.351 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: 8.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -608.073667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.073667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.073667 (E_RNA) where: Base-Base interactions energy: -436.185 where: short stacking energy: -164.488 Base-Backbone interact. energy: -0.043 local terms energy: -171.844879 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -33.264 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -51.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -596.962827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.962827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.962827 (E_RNA) where: Base-Base interactions energy: -432.584 where: short stacking energy: -165.890 Base-Backbone interact. energy: -0.000 local terms energy: -164.378223 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -29.139 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -583.033381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.033381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.033381 (E_RNA) where: Base-Base interactions energy: -427.403 where: short stacking energy: -155.149 Base-Backbone interact. energy: -0.007 local terms energy: -155.623246 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -578.839726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839726 (E_RNA) where: Base-Base interactions energy: -429.940 where: short stacking energy: -167.693 Base-Backbone interact. energy: -0.416 local terms energy: -148.483497 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -511.405187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.405187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.405187 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -135.973 Base-Backbone interact. energy: 0.372 local terms energy: -142.949202 where: bonds (distance) C4'-P energy: -28.721 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -37.266 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: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -521.345795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.345795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.345795 (E_RNA) where: Base-Base interactions energy: -385.804 where: short stacking energy: -134.511 Base-Backbone interact. energy: 3.447 local terms energy: -138.989568 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -41.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -374.289764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.289764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.289764 (E_RNA) where: Base-Base interactions energy: -248.448 where: short stacking energy: -107.431 Base-Backbone interact. energy: -0.973 local terms energy: -124.868367 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -357.373817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.373817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.373817 (E_RNA) where: Base-Base interactions energy: -243.416 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.315 local terms energy: -113.642781 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -20.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -316.606312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.606312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.606312 (E_RNA) where: Base-Base interactions energy: -211.574 where: short stacking energy: -95.512 Base-Backbone interact. energy: -1.969 local terms energy: -107.019155 where: bonds (distance) C4'-P energy: -8.817 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -22.162 tors. eta vs tors. theta energy: -21.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.956 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -131.833737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.833737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.833737 (E_RNA) where: Base-Base interactions energy: -64.596 where: short stacking energy: -30.169 Base-Backbone interact. energy: -0.676 local terms energy: -66.561957 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -17.498 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: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -603.010063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.010063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.010063 (E_RNA) where: Base-Base interactions energy: -436.403 where: short stacking energy: -167.039 Base-Backbone interact. energy: 0.381 local terms energy: -166.988118 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -50.340 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: 2, replica: 1 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -591.443577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.443577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.443577 (E_RNA) where: Base-Base interactions energy: -431.692 where: short stacking energy: -162.035 Base-Backbone interact. energy: -0.001 local terms energy: -160.096727 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -34.167 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -50.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -586.732354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.732354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.732354 (E_RNA) where: Base-Base interactions energy: -429.335 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.123 local terms energy: -157.274423 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -49.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -581.159022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.159022 (E_RNA) where: Base-Base interactions energy: -419.661 where: short stacking energy: -156.047 Base-Backbone interact. energy: -0.002 local terms energy: -161.495850 where: bonds (distance) C4'-P energy: -21.255 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -50.030 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: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -503.837368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.837368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.837368 (E_RNA) where: Base-Base interactions energy: -371.107 where: short stacking energy: -139.797 Base-Backbone interact. energy: 0.675 local terms energy: -133.405749 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -526.931714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.931714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.931714 (E_RNA) where: Base-Base interactions energy: -395.067 where: short stacking energy: -153.745 Base-Backbone interact. energy: 0.054 local terms energy: -131.918676 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -39.008 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: 7 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -372.518264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.518264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.518264 (E_RNA) where: Base-Base interactions energy: -245.434 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.280 local terms energy: -126.804111 where: bonds (distance) C4'-P energy: -31.379 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -16.821 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -336.897979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.897979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.897979 (E_RNA) where: Base-Base interactions energy: -214.414 where: short stacking energy: -85.446 Base-Backbone interact. energy: -1.056 local terms energy: -122.226985 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -24.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.799 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -307.522485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.522485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.522485 (E_RNA) where: Base-Base interactions energy: -199.968 where: short stacking energy: -79.259 Base-Backbone interact. energy: 0.212 local terms energy: -107.766369 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -181.929005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.929005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.929005 (E_RNA) where: Base-Base interactions energy: -103.160 where: short stacking energy: -44.381 Base-Backbone interact. energy: -0.344 local terms energy: -78.425165 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -605.924870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.924870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.924870 (E_RNA) where: Base-Base interactions energy: -440.858 where: short stacking energy: -169.195 Base-Backbone interact. energy: -0.075 local terms energy: -164.991563 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.301 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -590.186455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.186455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.186455 (E_RNA) where: Base-Base interactions energy: -435.700 where: short stacking energy: -170.887 Base-Backbone interact. energy: -0.001 local terms energy: -154.540992 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -591.882427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.882427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.882427 (E_RNA) where: Base-Base interactions energy: -427.842 where: short stacking energy: -162.256 Base-Backbone interact. energy: -0.004 local terms energy: -164.036128 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -33.058 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -581.710975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.710975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.710975 (E_RNA) where: Base-Base interactions energy: -429.699 where: short stacking energy: -167.486 Base-Backbone interact. energy: -0.000 local terms energy: -152.011677 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -538.063856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.063856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.063856 (E_RNA) where: Base-Base interactions energy: -401.905 where: short stacking energy: -145.662 Base-Backbone interact. energy: 6.069 local terms energy: -142.228093 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -23.401 tors. eta vs tors. theta energy: -36.843 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: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -507.423653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.423653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.423653 (E_RNA) where: Base-Base interactions energy: -366.301 where: short stacking energy: -142.872 Base-Backbone interact. energy: -0.170 local terms energy: -140.952907 where: bonds (distance) C4'-P energy: -25.242 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -36.863 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: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -342.950465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.950465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.950465 (E_RNA) where: Base-Base interactions energy: -226.750 where: short stacking energy: -114.616 Base-Backbone interact. energy: -0.032 local terms energy: -116.168413 where: bonds (distance) C4'-P energy: -19.873 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -15.045 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -323.455790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.455790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.455790 (E_RNA) where: Base-Base interactions energy: -219.778 where: short stacking energy: -99.298 Base-Backbone interact. energy: -0.570 local terms energy: -103.107010 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -18.992 flat angles P-C4'-P energy: -11.874 tors. eta vs tors. theta energy: -21.617 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -310.028725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.028725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.028725 (E_RNA) where: Base-Base interactions energy: -219.254 where: short stacking energy: -96.079 Base-Backbone interact. energy: -0.654 local terms energy: -91.122433 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -17.261 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -17.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -177.357590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.357590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.357590 (E_RNA) where: Base-Base interactions energy: -91.281 where: short stacking energy: -56.577 Base-Backbone interact. energy: 1.391 local terms energy: -88.185632 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -605.893125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.893125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.893125 (E_RNA) where: Base-Base interactions energy: -440.199 where: short stacking energy: -170.121 Base-Backbone interact. energy: -0.004 local terms energy: -165.690340 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -32.834 flat angles C4'-P-C4' energy: -35.318 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -605.817241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.817241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.817241 (E_RNA) where: Base-Base interactions energy: -441.147 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.000 local terms energy: -164.669734 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -588.362543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.362543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.362543 (E_RNA) where: Base-Base interactions energy: -435.871 where: short stacking energy: -165.811 Base-Backbone interact. energy: -0.001 local terms energy: -155.991470 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.057 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: 3.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -548.088898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.088898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.088898 (E_RNA) where: Base-Base interactions energy: -403.347 where: short stacking energy: -150.242 Base-Backbone interact. energy: -1.586 local terms energy: -143.185176 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -40.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -573.743728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.743728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.743728 (E_RNA) where: Base-Base interactions energy: -413.017 where: short stacking energy: -158.620 Base-Backbone interact. energy: -0.000 local terms energy: -160.726047 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -479.788344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.788344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.788344 (E_RNA) where: Base-Base interactions energy: -357.936 where: short stacking energy: -134.106 Base-Backbone interact. energy: -0.654 local terms energy: -121.198201 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -32.329 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: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -343.769770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.769770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.769770 (E_RNA) where: Base-Base interactions energy: -231.248 where: short stacking energy: -103.313 Base-Backbone interact. energy: -0.335 local terms energy: -112.186713 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -26.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -328.818692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.818692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.818692 (E_RNA) where: Base-Base interactions energy: -220.268 where: short stacking energy: -93.982 Base-Backbone interact. energy: -0.848 local terms energy: -109.334857 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.365 tors. eta vs tors. theta energy: -19.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -308.808920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.808920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.808920 (E_RNA) where: Base-Base interactions energy: -216.219 where: short stacking energy: -93.742 Base-Backbone interact. energy: -0.299 local terms energy: -92.290731 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -17.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -149.371914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.371914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.371914 (E_RNA) where: Base-Base interactions energy: -79.086 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.253 local terms energy: -70.032285 where: bonds (distance) C4'-P energy: -10.239 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -9.221 tors. eta vs tors. theta energy: -4.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -604.216434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.216434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.216434 (E_RNA) where: Base-Base interactions energy: -438.795 where: short stacking energy: -165.495 Base-Backbone interact. energy: -1.239 local terms energy: -164.182131 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -27.684 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -604.445347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.445347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.445347 (E_RNA) where: Base-Base interactions energy: -439.220 where: short stacking energy: -169.977 Base-Backbone interact. energy: -0.239 local terms energy: -164.985756 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -33.834 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -52.183 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: 1 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -581.547717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.547717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.547717 (E_RNA) where: Base-Base interactions energy: -428.054 where: short stacking energy: -164.495 Base-Backbone interact. energy: -0.003 local terms energy: -153.893309 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -30.133 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -552.433563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.433563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433563 (E_RNA) where: Base-Base interactions energy: -403.886 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.711 local terms energy: -147.835842 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -43.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -580.322838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.322838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.322838 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -168.105 Base-Backbone interact. energy: -0.010 local terms energy: -160.668497 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -25.070 tors. eta vs tors. theta energy: -49.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -494.554592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.554592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.554592 (E_RNA) where: Base-Base interactions energy: -354.529 where: short stacking energy: -133.180 Base-Backbone interact. energy: -0.881 local terms energy: -139.144420 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -32.683 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -17.881 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: 7, replica: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -330.567260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.567260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.567260 (E_RNA) where: Base-Base interactions energy: -212.946 where: short stacking energy: -98.520 Base-Backbone interact. energy: -0.287 local terms energy: -117.334524 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -25.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -316.621512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.621512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.621512 (E_RNA) where: Base-Base interactions energy: -211.667 where: short stacking energy: -92.622 Base-Backbone interact. energy: 0.842 local terms energy: -105.795961 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -26.982 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -22.770 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: 9, replica: 7 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -327.389625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.389625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.389625 (E_RNA) where: Base-Base interactions energy: -214.867 where: short stacking energy: -109.360 Base-Backbone interact. energy: -0.187 local terms energy: -112.336114 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -30.920 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: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -168.812937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.812937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.812937 (E_RNA) where: Base-Base interactions energy: -87.891 where: short stacking energy: -44.667 Base-Backbone interact. energy: 6.959 local terms energy: -87.880852 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -3.218 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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -603.656590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.656590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.656590 (E_RNA) where: Base-Base interactions energy: -440.504 where: short stacking energy: -170.736 Base-Backbone interact. energy: -0.002 local terms energy: -163.151048 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -51.452 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: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -599.951307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.951307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.951307 (E_RNA) where: Base-Base interactions energy: -435.194 where: short stacking energy: -167.105 Base-Backbone interact. energy: -0.000 local terms energy: -164.756903 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.172 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: 3, replica: 1 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -580.737042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.737042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.737042 (E_RNA) where: Base-Base interactions energy: -416.214 where: short stacking energy: -156.904 Base-Backbone interact. energy: -0.219 local terms energy: -166.055809 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -47.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -584.633060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.633060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.633060 (E_RNA) where: Base-Base interactions energy: -429.840 where: short stacking energy: -164.612 Base-Backbone interact. energy: -0.166 local terms energy: -154.626944 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.842 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: 5, replica: 8 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -514.595452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.595452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.595452 (E_RNA) where: Base-Base interactions energy: -380.435 where: short stacking energy: -142.337 Base-Backbone interact. energy: -0.595 local terms energy: -133.565550 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -508.168439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.168439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.168439 (E_RNA) where: Base-Base interactions energy: -359.303 where: short stacking energy: -137.135 Base-Backbone interact. energy: -0.465 local terms energy: -148.401073 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -39.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -353.985276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.985276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.985276 (E_RNA) where: Base-Base interactions energy: -228.463 where: short stacking energy: -106.322 Base-Backbone interact. energy: 0.794 local terms energy: -126.316200 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -31.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -331.254814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.254814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.254814 (E_RNA) where: Base-Base interactions energy: -216.802 where: short stacking energy: -98.174 Base-Backbone interact. energy: -0.092 local terms energy: -114.360634 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -21.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -305.841282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.841282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.841282 (E_RNA) where: Base-Base interactions energy: -206.106 where: short stacking energy: -101.356 Base-Backbone interact. energy: -0.130 local terms energy: -99.604770 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -16.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -132.141120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.141120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.141120 (E_RNA) where: Base-Base interactions energy: -45.361 where: short stacking energy: -45.353 Base-Backbone interact. energy: -1.472 local terms energy: -85.308382 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: 0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -604.065238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.065238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.065238 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -159.320 Base-Backbone interact. energy: -0.332 local terms energy: -166.929491 where: bonds (distance) C4'-P energy: -28.820 bonds (distance) P-C4' energy: -29.062 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -28.214 tors. eta vs tors. theta energy: -48.165 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -601.223661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223661 (E_RNA) where: Base-Base interactions energy: -431.671 where: short stacking energy: -163.025 Base-Backbone interact. energy: -0.011 local terms energy: -169.541960 where: bonds (distance) C4'-P energy: -29.902 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -24.559 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: 362 Temperature: 1.000000 Total energy: -584.016330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.016330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.016330 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -160.419 Base-Backbone interact. energy: -0.002 local terms energy: -154.141338 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -50.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -578.519851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.519851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.519851 (E_RNA) where: Base-Base interactions energy: -430.322 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.649 local terms energy: -152.051902 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.503 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -523.378433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.378433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.378433 (E_RNA) where: Base-Base interactions energy: -380.758 where: short stacking energy: -139.834 Base-Backbone interact. energy: -0.185 local terms energy: -142.513006 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -525.337747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.337747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.337747 (E_RNA) where: Base-Base interactions energy: -380.414 where: short stacking energy: -138.989 Base-Backbone interact. energy: -2.218 local terms energy: -142.706082 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -42.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -345.697031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.697031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.697031 (E_RNA) where: Base-Base interactions energy: -233.096 where: short stacking energy: -100.687 Base-Backbone interact. energy: -0.465 local terms energy: -112.135979 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -28.013 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -29.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -298.962641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.962641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.962641 (E_RNA) where: Base-Base interactions energy: -194.137 where: short stacking energy: -84.533 Base-Backbone interact. energy: 1.306 local terms energy: -106.132257 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -16.082 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: 9, replica: 3 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -301.196906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.196906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.196906 (E_RNA) where: Base-Base interactions energy: -198.481 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.493 local terms energy: -102.353243 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -20.438 tors. eta vs tors. theta energy: -17.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -130.404958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.404958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.404958 (E_RNA) where: Base-Base interactions energy: -45.794 where: short stacking energy: -42.467 Base-Backbone interact. energy: -0.402 local terms energy: -84.209238 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: 7.541 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: 1, replica: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -617.239061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.239061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.239061 (E_RNA) where: Base-Base interactions energy: -440.822 where: short stacking energy: -165.752 Base-Backbone interact. energy: -0.001 local terms energy: -176.415872 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -36.497 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -52.876 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: 2, replica: 10 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -595.963658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.963658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.963658 (E_RNA) where: Base-Base interactions energy: -425.150 where: short stacking energy: -163.149 Base-Backbone interact. energy: -0.002 local terms energy: -170.811858 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -27.251 tors. eta vs tors. theta energy: -50.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -593.313269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.313269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.313269 (E_RNA) where: Base-Base interactions energy: -431.614 where: short stacking energy: -162.344 Base-Backbone interact. energy: -0.043 local terms energy: -162.052924 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -582.967771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.967771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.967771 (E_RNA) where: Base-Base interactions energy: -427.394 where: short stacking energy: -160.464 Base-Backbone interact. energy: -0.156 local terms energy: -155.473828 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -520.400834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.400834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.400834 (E_RNA) where: Base-Base interactions energy: -379.998 where: short stacking energy: -138.194 Base-Backbone interact. energy: -0.433 local terms energy: -139.969291 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -521.705893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.705893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.705893 (E_RNA) where: Base-Base interactions energy: -378.630 where: short stacking energy: -137.602 Base-Backbone interact. energy: -1.682 local terms energy: -141.394381 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -18.260 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -327.234811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.234811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.234811 (E_RNA) where: Base-Base interactions energy: -194.503 where: short stacking energy: -90.014 Base-Backbone interact. energy: -1.023 local terms energy: -131.708175 where: bonds (distance) C4'-P energy: -28.829 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -22.409 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: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -329.415860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.415860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.415860 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -101.321 Base-Backbone interact. energy: -0.550 local terms energy: -102.409674 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -19.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -322.021808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.021808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.021808 (E_RNA) where: Base-Base interactions energy: -214.816 where: short stacking energy: -101.119 Base-Backbone interact. energy: -0.268 local terms energy: -106.937770 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -22.399 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: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -152.367615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.367615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.367615 (E_RNA) where: Base-Base interactions energy: -51.505 where: short stacking energy: -34.308 Base-Backbone interact. energy: -0.193 local terms energy: -100.669771 where: bonds (distance) C4'-P energy: -31.736 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -16.164 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: 1, replica: 10 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -603.552751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.552751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.552751 (E_RNA) where: Base-Base interactions energy: -438.832 where: short stacking energy: -167.929 Base-Backbone interact. energy: -0.000 local terms energy: -164.720442 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -27.663 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -598.944981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.944981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.944981 (E_RNA) where: Base-Base interactions energy: -436.427 where: short stacking energy: -165.757 Base-Backbone interact. energy: -0.044 local terms energy: -162.474406 where: bonds (distance) C4'-P energy: -30.744 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -52.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -592.040826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.040826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040826 (E_RNA) where: Base-Base interactions energy: -434.001 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.023 local terms energy: -158.016993 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -36.290 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -51.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -585.658491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.658491 (E_RNA) where: Base-Base interactions energy: -427.050 where: short stacking energy: -162.219 Base-Backbone interact. energy: -0.001 local terms energy: -159.043379 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.966 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: -51.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -528.234039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.234039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.234039 (E_RNA) where: Base-Base interactions energy: -382.755 where: short stacking energy: -144.072 Base-Backbone interact. energy: -1.224 local terms energy: -144.254754 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -38.903 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: 364 Temperature: 1.150000 Total energy: -515.606838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.606838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.606838 (E_RNA) where: Base-Base interactions energy: -371.189 where: short stacking energy: -138.852 Base-Backbone interact. energy: -0.767 local terms energy: -143.650882 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -29.622 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -340.102063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.102063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.102063 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -99.075 Base-Backbone interact. energy: -2.844 local terms energy: -108.810635 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -309.944529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.944529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.944529 (E_RNA) where: Base-Base interactions energy: -200.308 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.164 local terms energy: -109.472300 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -22.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -294.439056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.439056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.439056 (E_RNA) where: Base-Base interactions energy: -201.825 where: short stacking energy: -81.431 Base-Backbone interact. energy: -0.549 local terms energy: -92.064906 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -9.514 tors. eta vs tors. theta energy: -13.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -136.891489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.891489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.891489 (E_RNA) where: Base-Base interactions energy: -48.604 where: short stacking energy: -41.179 Base-Backbone interact. energy: -0.935 local terms energy: -87.352555 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -0.418 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: 1, replica: 10 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -600.874733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.874733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.874733 (E_RNA) where: Base-Base interactions energy: -437.436 where: short stacking energy: -167.192 Base-Backbone interact. energy: -0.002 local terms energy: -163.436504 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -35.035 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -597.130288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.130288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.130288 (E_RNA) where: Base-Base interactions energy: -431.946 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.004 local terms energy: -165.179727 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -34.044 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.624 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -591.234617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.234617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.234617 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -165.789 Base-Backbone interact. energy: -0.502 local terms energy: -156.762975 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -48.434 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: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -594.902500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.902500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.902500 (E_RNA) where: Base-Base interactions energy: -434.740 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.003 local terms energy: -160.159845 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -49.898 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: 365 Temperature: 1.100000 Total energy: -528.936589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.936589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.936589 (E_RNA) where: Base-Base interactions energy: -385.409 where: short stacking energy: -139.874 Base-Backbone interact. energy: 0.350 local terms energy: -143.877591 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -28.650 flat angles P-C4'-P energy: -21.140 tors. eta vs tors. theta energy: -37.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -510.836179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.836179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.836179 (E_RNA) where: Base-Base interactions energy: -380.603 where: short stacking energy: -143.181 Base-Backbone interact. energy: 1.481 local terms energy: -131.781658 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -337.319497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.319497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.319497 (E_RNA) where: Base-Base interactions energy: -219.077 where: short stacking energy: -94.815 Base-Backbone interact. energy: -0.730 local terms energy: -117.545707 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -319.618516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.618516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.618516 (E_RNA) where: Base-Base interactions energy: -212.067 where: short stacking energy: -90.825 Base-Backbone interact. energy: 0.548 local terms energy: -108.099945 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -18.635 tors. eta vs tors. theta energy: -15.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -306.284675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.284675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.284675 (E_RNA) where: Base-Base interactions energy: -207.941 where: short stacking energy: -89.389 Base-Backbone interact. energy: -0.556 local terms energy: -97.787378 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -12.210 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: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -141.358162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.358162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.358162 (E_RNA) where: Base-Base interactions energy: -62.549 where: short stacking energy: -42.386 Base-Backbone interact. energy: -0.690 local terms energy: -78.302964 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: 1.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -612.398326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.398326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.398326 (E_RNA) where: Base-Base interactions energy: -442.124 where: short stacking energy: -172.474 Base-Backbone interact. energy: -0.001 local terms energy: -170.273256 where: bonds (distance) C4'-P energy: -29.071 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -50.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -596.896228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.896228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.896228 (E_RNA) where: Base-Base interactions energy: -433.698 where: short stacking energy: -165.979 Base-Backbone interact. energy: -0.001 local terms energy: -163.197947 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -51.594 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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -591.114772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.114772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.114772 (E_RNA) where: Base-Base interactions energy: -428.018 where: short stacking energy: -167.216 Base-Backbone interact. energy: -0.005 local terms energy: -163.116942 where: bonds (distance) C4'-P energy: -28.716 bonds (distance) P-C4' energy: -27.936 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -25.408 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -585.708654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.708654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.708654 (E_RNA) where: Base-Base interactions energy: -431.650 where: short stacking energy: -159.393 Base-Backbone interact. energy: -0.005 local terms energy: -154.053342 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -25.688 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -516.148980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.148980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.148980 (E_RNA) where: Base-Base interactions energy: -369.325 where: short stacking energy: -134.816 Base-Backbone interact. energy: -0.599 local terms energy: -146.225251 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -28.655 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -35.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -505.421411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.421411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.421411 (E_RNA) where: Base-Base interactions energy: -369.032 where: short stacking energy: -139.438 Base-Backbone interact. energy: -0.184 local terms energy: -136.954924 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -356.750022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.750022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.750022 (E_RNA) where: Base-Base interactions energy: -239.257 where: short stacking energy: -106.933 Base-Backbone interact. energy: -0.299 local terms energy: -117.194728 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -26.570 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -23.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -345.974124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.974124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.974124 (E_RNA) where: Base-Base interactions energy: -221.928 where: short stacking energy: -91.091 Base-Backbone interact. energy: -0.450 local terms energy: -123.595466 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -26.172 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -294.417994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.417994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.417994 (E_RNA) where: Base-Base interactions energy: -184.407 where: short stacking energy: -78.702 Base-Backbone interact. energy: 0.071 local terms energy: -110.082021 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -130.729746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.729746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.729746 (E_RNA) where: Base-Base interactions energy: -41.192 where: short stacking energy: -33.089 Base-Backbone interact. energy: -0.612 local terms energy: -88.925578 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: 7.831 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: 10 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -605.768804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.768804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.768804 (E_RNA) where: Base-Base interactions energy: -438.792 where: short stacking energy: -163.949 Base-Backbone interact. energy: -0.003 local terms energy: -166.973861 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -588.562318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.562318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.562318 (E_RNA) where: Base-Base interactions energy: -419.270 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.215 local terms energy: -169.077245 where: bonds (distance) C4'-P energy: -26.952 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -52.160 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -594.097541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.097541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.097541 (E_RNA) where: Base-Base interactions energy: -425.533 where: short stacking energy: -163.768 Base-Backbone interact. energy: -0.048 local terms energy: -168.517459 where: bonds (distance) C4'-P energy: -27.963 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -51.625 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: 4, replica: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -588.584764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.584764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.584764 (E_RNA) where: Base-Base interactions energy: -431.123 where: short stacking energy: -162.864 Base-Backbone interact. energy: -0.052 local terms energy: -157.409695 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -35.391 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -49.879 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: 5, replica: 9 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -517.182206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.182206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.182206 (E_RNA) where: Base-Base interactions energy: -374.958 where: short stacking energy: -138.477 Base-Backbone interact. energy: 0.923 local terms energy: -143.146348 where: bonds (distance) C4'-P energy: -28.933 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -29.694 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -38.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -503.040177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.040177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.040177 (E_RNA) where: Base-Base interactions energy: -369.163 where: short stacking energy: -136.900 Base-Backbone interact. energy: -0.686 local terms energy: -133.870500 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -39.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -364.086412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.086412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.086412 (E_RNA) where: Base-Base interactions energy: -252.852 where: short stacking energy: -102.638 Base-Backbone interact. energy: -0.233 local terms energy: -111.058245 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -21.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -304.767251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.767251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.767251 (E_RNA) where: Base-Base interactions energy: -212.331 where: short stacking energy: -90.120 Base-Backbone interact. energy: 2.499 local terms energy: -94.935214 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -21.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -327.894226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.894226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.894226 (E_RNA) where: Base-Base interactions energy: -221.340 where: short stacking energy: -103.284 Base-Backbone interact. energy: 3.116 local terms energy: -109.670153 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -19.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -133.174224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.174224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.174224 (E_RNA) where: Base-Base interactions energy: -54.743 where: short stacking energy: -45.646 Base-Backbone interact. energy: 1.075 local terms energy: -79.506043 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: 2.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -604.095187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.095187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.095187 (E_RNA) where: Base-Base interactions energy: -441.382 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.002 local terms energy: -162.711572 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -35.069 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -50.171 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: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -588.819121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.819121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.819121 (E_RNA) where: Base-Base interactions energy: -431.644 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.030 local terms energy: -157.144984 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -22.395 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -585.699327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.699327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.699327 (E_RNA) where: Base-Base interactions energy: -432.337 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.002 local terms energy: -153.361105 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -49.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -574.942178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.942178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.942178 (E_RNA) where: Base-Base interactions energy: -422.870 where: short stacking energy: -166.313 Base-Backbone interact. energy: -0.250 local terms energy: -151.822153 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -28.168 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -526.462318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.462318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.462318 (E_RNA) where: Base-Base interactions energy: -381.622 where: short stacking energy: -144.420 Base-Backbone interact. energy: -0.428 local terms energy: -144.412374 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -497.243674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.243674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.243674 (E_RNA) where: Base-Base interactions energy: -357.243 where: short stacking energy: -137.639 Base-Backbone interact. energy: -0.010 local terms energy: -139.990836 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -29.007 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -372.903126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.903126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.903126 (E_RNA) where: Base-Base interactions energy: -247.295 where: short stacking energy: -108.222 Base-Backbone interact. energy: -0.122 local terms energy: -125.486338 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -31.832 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -27.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -258.642451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.642451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.642451 (E_RNA) where: Base-Base interactions energy: -171.166 where: short stacking energy: -75.660 Base-Backbone interact. energy: -0.308 local terms energy: -87.168121 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -4.785 tors. eta vs tors. theta energy: -16.707 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: 368 Temperature: 1.300000 Total energy: -279.858039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.858039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.858039 (E_RNA) where: Base-Base interactions energy: -172.707 where: short stacking energy: -64.930 Base-Backbone interact. energy: 0.220 local terms energy: -107.370884 where: bonds (distance) C4'-P energy: -25.742 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -14.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -145.069545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.069545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.069545 (E_RNA) where: Base-Base interactions energy: -45.043 where: short stacking energy: -44.118 Base-Backbone interact. energy: 0.412 local terms energy: -100.438497 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -3.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -597.054177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.054177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.054177 (E_RNA) where: Base-Base interactions energy: -437.894 where: short stacking energy: -165.461 Base-Backbone interact. energy: -0.000 local terms energy: -159.160224 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -585.329354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.329354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.329354 (E_RNA) where: Base-Base interactions energy: -427.729 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.014 local terms energy: -157.586517 where: bonds (distance) C4'-P energy: -24.630 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -587.041688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.041688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.041688 (E_RNA) where: Base-Base interactions energy: -427.886 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.414 local terms energy: -158.742209 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -29.845 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -576.197240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.197240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.197240 (E_RNA) where: Base-Base interactions energy: -424.848 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.067 local terms energy: -152.020334 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -519.227292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.227292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.227292 (E_RNA) where: Base-Base interactions energy: -380.826 where: short stacking energy: -148.949 Base-Backbone interact. energy: -2.009 local terms energy: -136.392648 where: bonds (distance) C4'-P energy: -21.972 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -519.041721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.041721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.041721 (E_RNA) where: Base-Base interactions energy: -383.083 where: short stacking energy: -146.261 Base-Backbone interact. energy: -1.321 local terms energy: -135.549003 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -40.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -375.061681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.061681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.061681 (E_RNA) where: Base-Base interactions energy: -257.700 where: short stacking energy: -99.706 Base-Backbone interact. energy: 1.664 local terms energy: -119.025863 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -31.196 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -23.839 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: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -309.067369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.067369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.067369 (E_RNA) where: Base-Base interactions energy: -208.580 where: short stacking energy: -86.159 Base-Backbone interact. energy: -0.388 local terms energy: -100.099184 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -14.422 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: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -281.607078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.607078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.607078 (E_RNA) where: Base-Base interactions energy: -185.141 where: short stacking energy: -82.886 Base-Backbone interact. energy: -1.539 local terms energy: -95.324820 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -22.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -152.624939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.624939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.624939 (E_RNA) where: Base-Base interactions energy: -54.285 where: short stacking energy: -48.705 Base-Backbone interact. energy: 0.643 local terms energy: -98.983033 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -26.331 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -14.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -600.158147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.158147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.158147 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -165.087 Base-Backbone interact. energy: -0.000 local terms energy: -167.922277 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -26.506 tors. eta vs tors. theta energy: -51.793 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: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -593.596122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.596122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.596122 (E_RNA) where: Base-Base interactions energy: -427.174 where: short stacking energy: -164.440 Base-Backbone interact. energy: -0.022 local terms energy: -166.399965 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -24.511 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -583.292559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.292559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.292559 (E_RNA) where: Base-Base interactions energy: -437.232 where: short stacking energy: -167.378 Base-Backbone interact. energy: -0.239 local terms energy: -150.594832 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -48.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.774 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -580.371240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.371240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.371240 (E_RNA) where: Base-Base interactions energy: -422.789 where: short stacking energy: -161.792 Base-Backbone interact. energy: -0.021 local terms energy: -157.561256 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -50.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -512.552212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.552212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.552212 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -140.846 Base-Backbone interact. energy: -0.630 local terms energy: -128.874678 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -23.049 tors. eta vs tors. theta energy: -35.011 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: 8 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -518.570483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.570483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.570483 (E_RNA) where: Base-Base interactions energy: -381.120 where: short stacking energy: -137.587 Base-Backbone interact. energy: 0.816 local terms energy: -138.266702 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -20.657 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: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -337.824187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.824187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.824187 (E_RNA) where: Base-Base interactions energy: -214.613 where: short stacking energy: -103.014 Base-Backbone interact. energy: -0.409 local terms energy: -126.755317 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -28.123 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.953 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -366.858608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.858608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.858608 (E_RNA) where: Base-Base interactions energy: -251.091 where: short stacking energy: -98.383 Base-Backbone interact. energy: -0.380 local terms energy: -115.387425 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -26.740 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -303.311971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.311971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.311971 (E_RNA) where: Base-Base interactions energy: -207.699 where: short stacking energy: -95.709 Base-Backbone interact. energy: -0.686 local terms energy: -94.956722 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -128.494156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.494156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.494156 (E_RNA) where: Base-Base interactions energy: -55.615 where: short stacking energy: -45.241 Base-Backbone interact. energy: -0.310 local terms energy: -72.569704 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: 1.580 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: 1, replica: 10 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -606.593441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.593441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.593441 (E_RNA) where: Base-Base interactions energy: -439.228 where: short stacking energy: -170.604 Base-Backbone interact. energy: -0.000 local terms energy: -167.365681 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -32.598 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -24.560 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: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -597.814376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.814376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.814376 (E_RNA) where: Base-Base interactions energy: -432.596 where: short stacking energy: -166.185 Base-Backbone interact. energy: -0.001 local terms energy: -165.217002 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -27.466 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: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -600.654357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.654357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.654357 (E_RNA) where: Base-Base interactions energy: -437.057 where: short stacking energy: -163.007 Base-Backbone interact. energy: -0.042 local terms energy: -163.555034 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -52.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -572.364765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.364765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.364765 (E_RNA) where: Base-Base interactions energy: -422.957 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.173 local terms energy: -149.235542 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -49.348 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: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -527.456225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.456225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.456225 (E_RNA) where: Base-Base interactions energy: -383.716 where: short stacking energy: -141.812 Base-Backbone interact. energy: -0.880 local terms energy: -142.860587 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -529.085199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.085199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.085199 (E_RNA) where: Base-Base interactions energy: -398.990 where: short stacking energy: -142.293 Base-Backbone interact. energy: -1.168 local terms energy: -128.926261 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -36.971 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: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -318.569585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.569585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.569585 (E_RNA) where: Base-Base interactions energy: -194.921 where: short stacking energy: -88.140 Base-Backbone interact. energy: 0.024 local terms energy: -123.672182 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -24.077 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -319.235826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.235826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.235826 (E_RNA) where: Base-Base interactions energy: -207.017 where: short stacking energy: -93.831 Base-Backbone interact. energy: -1.264 local terms energy: -111.202917 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -22.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -400.005985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.005985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.005985 (E_RNA) where: Base-Base interactions energy: -269.595 where: short stacking energy: -107.799 Base-Backbone interact. energy: -0.085 local terms energy: -130.516853 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -21.361 tors. eta vs tors. theta energy: -33.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -126.692461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.692461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.692461 (E_RNA) where: Base-Base interactions energy: -62.831 where: short stacking energy: -46.358 Base-Backbone interact. energy: -0.401 local terms energy: -63.460030 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -11.970 flat angles P-C4'-P energy: -2.791 tors. eta vs tors. theta energy: -9.408 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: 10 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -606.258619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.258619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.258619 (E_RNA) where: Base-Base interactions energy: -438.969 where: short stacking energy: -166.491 Base-Backbone interact. energy: -0.000 local terms energy: -167.289331 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -29.862 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -588.192097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.192097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.192097 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -155.399 Base-Backbone interact. energy: -0.152 local terms energy: -163.614512 where: bonds (distance) C4'-P energy: -26.276 bonds (distance) P-C4' energy: -31.922 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -47.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -592.372614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.372614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.372614 (E_RNA) where: Base-Base interactions energy: -434.488 where: short stacking energy: -168.160 Base-Backbone interact. energy: -0.001 local terms energy: -157.883602 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -51.363 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -569.002573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.002573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.002573 (E_RNA) where: Base-Base interactions energy: -417.820 where: short stacking energy: -156.466 Base-Backbone interact. energy: -0.022 local terms energy: -151.159820 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -31.018 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -49.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -529.703451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.703451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.703451 (E_RNA) where: Base-Base interactions energy: -379.999 where: short stacking energy: -135.654 Base-Backbone interact. energy: -0.886 local terms energy: -148.818191 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -37.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -527.376321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.376321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.376321 (E_RNA) where: Base-Base interactions energy: -396.937 where: short stacking energy: -151.056 Base-Backbone interact. energy: 3.041 local terms energy: -133.480980 where: bonds (distance) C4'-P energy: -27.873 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -22.060 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: 7, replica: 5 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -355.281854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.281854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.281854 (E_RNA) where: Base-Base interactions energy: -254.565 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.302 local terms energy: -100.415027 where: bonds (distance) C4'-P energy: -10.317 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -27.634 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: 372 Temperature: 1.250000 Total energy: -318.656033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.656033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.656033 (E_RNA) where: Base-Base interactions energy: -196.022 where: short stacking energy: -90.371 Base-Backbone interact. energy: 0.450 local terms energy: -123.084326 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -384.396798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.396798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.396798 (E_RNA) where: Base-Base interactions energy: -272.350 where: short stacking energy: -103.075 Base-Backbone interact. energy: -0.550 local terms energy: -111.497177 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -139.868402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.868402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.868402 (E_RNA) where: Base-Base interactions energy: -49.230 where: short stacking energy: -45.710 Base-Backbone interact. energy: -0.878 local terms energy: -89.761273 where: bonds (distance) C4'-P energy: -28.123 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.049 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: 1, replica: 10 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -603.180298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.180298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.180298 (E_RNA) where: Base-Base interactions energy: -438.166 where: short stacking energy: -163.681 Base-Backbone interact. energy: -0.003 local terms energy: -165.011445 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -594.899796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.899796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.899796 (E_RNA) where: Base-Base interactions energy: -429.939 where: short stacking energy: -167.418 Base-Backbone interact. energy: -0.001 local terms energy: -164.959399 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -25.101 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: 3, replica: 1 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -585.927489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.927489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.927489 (E_RNA) where: Base-Base interactions energy: -425.726 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.216 local terms energy: -159.985443 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -577.348472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.348472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348472 (E_RNA) where: Base-Base interactions energy: -419.934 where: short stacking energy: -155.386 Base-Backbone interact. energy: -0.335 local terms energy: -157.197188 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -50.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -529.636290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.636290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.636290 (E_RNA) where: Base-Base interactions energy: -386.019 where: short stacking energy: -142.280 Base-Backbone interact. energy: -0.825 local terms energy: -142.792171 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -30.792 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -37.925 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -519.458517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.458517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.458517 (E_RNA) where: Base-Base interactions energy: -375.850 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.907 local terms energy: -142.700825 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -28.211 tors. eta vs tors. theta energy: -36.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -377.601338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.601338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.601338 (E_RNA) where: Base-Base interactions energy: -253.705 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.352 local terms energy: -123.545273 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -27.947 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -27.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -409.017986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.017986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.017986 (E_RNA) where: Base-Base interactions energy: -279.207 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.362 local terms energy: -129.449300 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -26.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -332.591029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.591029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.591029 (E_RNA) where: Base-Base interactions energy: -217.216 where: short stacking energy: -95.924 Base-Backbone interact. energy: -0.212 local terms energy: -115.163520 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -27.179 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -22.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -195.610638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.610638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.610638 (E_RNA) where: Base-Base interactions energy: -117.924 where: short stacking energy: -57.150 Base-Backbone interact. energy: 0.978 local terms energy: -78.664464 where: bonds (distance) C4'-P energy: -16.233 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: 0.034 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: 10 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -601.527835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.527835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.527835 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -166.409 Base-Backbone interact. energy: -0.001 local terms energy: -165.598775 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -50.926 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: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -608.172942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.172942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.172942 (E_RNA) where: Base-Base interactions energy: -449.202 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.010 local terms energy: -158.960868 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.025 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -578.955272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.955272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.955272 (E_RNA) where: Base-Base interactions energy: -418.906 where: short stacking energy: -159.511 Base-Backbone interact. energy: -0.150 local terms energy: -159.899837 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -588.699338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.699338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.699338 (E_RNA) where: Base-Base interactions energy: -432.326 where: short stacking energy: -168.645 Base-Backbone interact. energy: -0.589 local terms energy: -155.969425 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -50.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -531.613763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.613763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.613763 (E_RNA) where: Base-Base interactions energy: -387.994 where: short stacking energy: -138.479 Base-Backbone interact. energy: -1.055 local terms energy: -142.564806 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -39.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -504.899523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.899523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.899523 (E_RNA) where: Base-Base interactions energy: -365.020 where: short stacking energy: -143.538 Base-Backbone interact. energy: -1.198 local terms energy: -138.681501 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -29.830 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -35.575 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: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -443.409935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.409935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.409935 (E_RNA) where: Base-Base interactions energy: -309.346 where: short stacking energy: -126.403 Base-Backbone interact. energy: -0.203 local terms energy: -133.927096 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -24.704 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: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -343.426905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.426905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.426905 (E_RNA) where: Base-Base interactions energy: -230.372 where: short stacking energy: -102.094 Base-Backbone interact. energy: -0.152 local terms energy: -112.903047 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -317.220591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.220591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.220591 (E_RNA) where: Base-Base interactions energy: -211.266 where: short stacking energy: -94.885 Base-Backbone interact. energy: -0.257 local terms energy: -106.659488 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -18.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -201.785771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.785771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.785771 (E_RNA) where: Base-Base interactions energy: -107.992 where: short stacking energy: -50.601 Base-Backbone interact. energy: 0.691 local terms energy: -94.484821 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.559220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.559220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.559220 (E_RNA) where: Base-Base interactions energy: -431.596 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.001 local terms energy: -175.961626 where: bonds (distance) C4'-P energy: -31.947 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -35.742 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -50.756 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: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -588.807974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.807974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.807974 (E_RNA) where: Base-Base interactions energy: -437.055 where: short stacking energy: -165.006 Base-Backbone interact. energy: -0.032 local terms energy: -153.047203 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -33.069 flat angles P-C4'-P energy: -22.678 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: 1.327 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -604.530840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.530840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.530840 (E_RNA) where: Base-Base interactions energy: -441.295 where: short stacking energy: -166.872 Base-Backbone interact. energy: -0.001 local terms energy: -163.235489 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -34.302 flat angles P-C4'-P energy: -22.166 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -576.529094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.529094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.529094 (E_RNA) where: Base-Base interactions energy: -417.930 where: short stacking energy: -159.194 Base-Backbone interact. energy: -0.158 local terms energy: -158.906975 where: bonds (distance) C4'-P energy: -29.899 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -30.831 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -49.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -539.488551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.488551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.488551 (E_RNA) where: Base-Base interactions energy: -406.834 where: short stacking energy: -147.538 Base-Backbone interact. energy: 1.162 local terms energy: -133.816509 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -41.878 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: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -521.271452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.271452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.271452 (E_RNA) where: Base-Base interactions energy: -380.433 where: short stacking energy: -140.583 Base-Backbone interact. energy: -1.844 local terms energy: -138.994497 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -429.141625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.141625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.141625 (E_RNA) where: Base-Base interactions energy: -297.120 where: short stacking energy: -113.494 Base-Backbone interact. energy: 0.891 local terms energy: -133.043346 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -31.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -335.331362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.331362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.331362 (E_RNA) where: Base-Base interactions energy: -211.346 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.148 local terms energy: -123.836828 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -20.005 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: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -321.514892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.514892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.514892 (E_RNA) where: Base-Base interactions energy: -211.817 where: short stacking energy: -87.621 Base-Backbone interact. energy: -0.067 local terms energy: -109.631022 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -31.385 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -23.680 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: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -212.612815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.612815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.612815 (E_RNA) where: Base-Base interactions energy: -126.378 where: short stacking energy: -64.360 Base-Backbone interact. energy: -0.651 local terms energy: -85.584301 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -595.748687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.748687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.748687 (E_RNA) where: Base-Base interactions energy: -425.921 where: short stacking energy: -163.760 Base-Backbone interact. energy: -0.348 local terms energy: -169.479607 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -32.900 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.728 tors. eta vs tors. theta energy: -50.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -590.684303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.684303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684303 (E_RNA) where: Base-Base interactions energy: -435.916 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.002 local terms energy: -154.765973 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.599 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: 3, replica: 6 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -604.711110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.711110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.711110 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -172.778 Base-Backbone interact. energy: -0.001 local terms energy: -165.013374 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -28.674 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -27.281 tors. eta vs tors. theta energy: -51.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -579.754399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.754399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.754399 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -164.682 Base-Backbone interact. energy: -0.004 local terms energy: -152.743225 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -48.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -544.116423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.116423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.116423 (E_RNA) where: Base-Base interactions energy: -405.742 where: short stacking energy: -143.136 Base-Backbone interact. energy: -1.239 local terms energy: -137.135910 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -29.399 flat angles P-C4'-P energy: -24.445 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -537.046407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.046407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.046407 (E_RNA) where: Base-Base interactions energy: -396.185 where: short stacking energy: -147.777 Base-Backbone interact. energy: -1.077 local terms energy: -139.785178 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -456.692174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.692174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.692174 (E_RNA) where: Base-Base interactions energy: -333.284 where: short stacking energy: -135.733 Base-Backbone interact. energy: -0.440 local terms energy: -123.739380 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -35.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -319.256961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.256961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.256961 (E_RNA) where: Base-Base interactions energy: -208.695 where: short stacking energy: -98.787 Base-Backbone interact. energy: -0.844 local terms energy: -112.221607 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -30.619 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -20.742 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: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -323.208870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.208870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.208870 (E_RNA) where: Base-Base interactions energy: -220.747 where: short stacking energy: -86.451 Base-Backbone interact. energy: -0.382 local terms energy: -102.079286 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -19.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -171.602616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.602616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.602616 (E_RNA) where: Base-Base interactions energy: -86.149 where: short stacking energy: -52.446 Base-Backbone interact. energy: -0.885 local terms energy: -84.568768 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -0.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -594.970107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.970107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.970107 (E_RNA) where: Base-Base interactions energy: -428.141 where: short stacking energy: -162.442 Base-Backbone interact. energy: -0.004 local terms energy: -168.523623 where: bonds (distance) C4'-P energy: -32.758 bonds (distance) P-C4' energy: -32.439 flat angles C4'-P-C4' energy: -28.730 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -598.861395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.861395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.861395 (E_RNA) where: Base-Base interactions energy: -437.029 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.710 local terms energy: -161.121532 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -51.068 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: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -593.974091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.974091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.974091 (E_RNA) where: Base-Base interactions energy: -429.114 where: short stacking energy: -158.637 Base-Backbone interact. energy: -0.412 local terms energy: -164.448031 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -584.182649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.182649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.182649 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -163.115 Base-Backbone interact. energy: -0.002 local terms energy: -155.634603 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -33.046 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -50.162 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: 8 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -545.942181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.942181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.942181 (E_RNA) where: Base-Base interactions energy: -395.404 where: short stacking energy: -145.621 Base-Backbone interact. energy: -0.012 local terms energy: -150.526714 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -39.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -516.823830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.823830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.823830 (E_RNA) where: Base-Base interactions energy: -377.663 where: short stacking energy: -143.356 Base-Backbone interact. energy: 0.699 local terms energy: -139.860449 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -453.645130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.645130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.645130 (E_RNA) where: Base-Base interactions energy: -337.386 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.185 local terms energy: -116.074913 where: bonds (distance) C4'-P energy: -30.644 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -30.509 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -327.071628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.071628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.071628 (E_RNA) where: Base-Base interactions energy: -221.262 where: short stacking energy: -90.953 Base-Backbone interact. energy: 1.732 local terms energy: -107.542129 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -31.795 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -13.947 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: 9, replica: 3 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -315.069362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.069362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.069362 (E_RNA) where: Base-Base interactions energy: -203.417 where: short stacking energy: -85.710 Base-Backbone interact. energy: -0.427 local terms energy: -111.694293 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -125.233296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.233296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.233296 (E_RNA) where: Base-Base interactions energy: -38.774 where: short stacking energy: -37.392 Base-Backbone interact. energy: -0.419 local terms energy: -86.040107 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: 5.970 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: 1, replica: 10 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -601.566067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.566067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.566067 (E_RNA) where: Base-Base interactions energy: -432.366 where: short stacking energy: -168.194 Base-Backbone interact. energy: -0.001 local terms energy: -169.198869 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -34.662 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -50.792 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: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -583.734345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.734345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.734345 (E_RNA) where: Base-Base interactions energy: -427.417 where: short stacking energy: -162.866 Base-Backbone interact. energy: -0.022 local terms energy: -156.419146 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -47.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -591.631570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.631570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.631570 (E_RNA) where: Base-Base interactions energy: -434.420 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.001 local terms energy: -157.247513 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -579.440542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.440542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.440542 (E_RNA) where: Base-Base interactions energy: -422.947 where: short stacking energy: -156.283 Base-Backbone interact. energy: -0.001 local terms energy: -156.761039 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.302 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -538.059458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.059458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.059458 (E_RNA) where: Base-Base interactions energy: -398.678 where: short stacking energy: -152.873 Base-Backbone interact. energy: -1.766 local terms energy: -137.615252 where: bonds (distance) C4'-P energy: -13.134 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -41.248 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: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -534.280745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.280745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.280745 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -144.837 Base-Backbone interact. energy: 2.073 local terms energy: -143.169382 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -42.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -461.535171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.535171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.535171 (E_RNA) where: Base-Base interactions energy: -320.153 where: short stacking energy: -130.295 Base-Backbone interact. energy: 0.558 local terms energy: -143.123410 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.184 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -317.854801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.854801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.854801 (E_RNA) where: Base-Base interactions energy: -206.216 where: short stacking energy: -89.884 Base-Backbone interact. energy: -1.288 local terms energy: -110.351518 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -15.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -323.832826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.832826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.832826 (E_RNA) where: Base-Base interactions energy: -215.383 where: short stacking energy: -98.584 Base-Backbone interact. energy: 0.318 local terms energy: -108.767203 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -18.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -129.984107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.984107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.984107 (E_RNA) where: Base-Base interactions energy: -41.860 where: short stacking energy: -25.269 Base-Backbone interact. energy: 2.465 local terms energy: -90.589411 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -29.827 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: 6.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -602.800500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.800500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.800500 (E_RNA) where: Base-Base interactions energy: -434.249 where: short stacking energy: -166.517 Base-Backbone interact. energy: -0.003 local terms energy: -168.549039 where: bonds (distance) C4'-P energy: -32.027 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -24.381 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -606.323005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.323005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.323005 (E_RNA) where: Base-Base interactions energy: -437.965 where: short stacking energy: -170.828 Base-Backbone interact. energy: -0.001 local terms energy: -168.356926 where: bonds (distance) C4'-P energy: -27.611 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -33.127 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -52.000 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -583.192619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.192619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.192619 (E_RNA) where: Base-Base interactions energy: -425.422 where: short stacking energy: -162.508 Base-Backbone interact. energy: -0.046 local terms energy: -157.724941 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -24.904 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: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -576.728714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.728714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.728714 (E_RNA) where: Base-Base interactions energy: -422.693 where: short stacking energy: -161.121 Base-Backbone interact. energy: -0.002 local terms energy: -156.163828 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -33.357 flat angles P-C4'-P energy: -24.019 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: 2.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -520.701049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.701049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.701049 (E_RNA) where: Base-Base interactions energy: -387.315 where: short stacking energy: -148.643 Base-Backbone interact. energy: -0.107 local terms energy: -133.279084 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -538.875279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.875279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.875279 (E_RNA) where: Base-Base interactions energy: -397.171 where: short stacking energy: -141.425 Base-Backbone interact. energy: -0.557 local terms energy: -141.147759 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -39.134 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: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -458.403240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.403240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.403240 (E_RNA) where: Base-Base interactions energy: -328.378 where: short stacking energy: -136.342 Base-Backbone interact. energy: -0.187 local terms energy: -130.229343 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -28.505 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -319.550879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.550879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.550879 (E_RNA) where: Base-Base interactions energy: -215.075 where: short stacking energy: -84.173 Base-Backbone interact. energy: -0.094 local terms energy: -104.382500 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -17.258 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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -295.412781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.412781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.412781 (E_RNA) where: Base-Base interactions energy: -192.240 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.606 local terms energy: -102.567377 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -136.428185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.428185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.428185 (E_RNA) where: Base-Base interactions energy: -48.714 where: short stacking energy: -42.735 Base-Backbone interact. energy: -0.446 local terms energy: -87.268385 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -597.202793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.202793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.202793 (E_RNA) where: Base-Base interactions energy: -433.045 where: short stacking energy: -163.128 Base-Backbone interact. energy: -0.001 local terms energy: -164.156931 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -24.762 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: 2, replica: 10 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -585.164370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.164370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.164370 (E_RNA) where: Base-Base interactions energy: -433.449 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.001 local terms energy: -151.714871 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -25.452 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: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -585.074813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.074813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.074813 (E_RNA) where: Base-Base interactions energy: -430.176 where: short stacking energy: -162.903 Base-Backbone interact. energy: -0.239 local terms energy: -155.705103 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.385 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: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -590.640413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.640413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.640413 (E_RNA) where: Base-Base interactions energy: -424.961 where: short stacking energy: -156.396 Base-Backbone interact. energy: -0.009 local terms energy: -165.670757 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -31.622 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -46.177 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: 380 Temperature: 1.100000 Total energy: -517.582477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.582477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.582477 (E_RNA) where: Base-Base interactions energy: -378.584 where: short stacking energy: -139.510 Base-Backbone interact. energy: 1.095 local terms energy: -140.093687 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -23.183 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -40.437 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: 6, replica: 9 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -515.200564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.200564 (E_RNA) where: Base-Base interactions energy: -370.277 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.623 local terms energy: -144.592642 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -38.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -462.209287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.209287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.209287 (E_RNA) where: Base-Base interactions energy: -327.161 where: short stacking energy: -130.199 Base-Backbone interact. energy: -0.498 local terms energy: -134.927106 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -322.049560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.049560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.049560 (E_RNA) where: Base-Base interactions energy: -222.832 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.144 local terms energy: -101.055412 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -23.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.981 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -314.594412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.594412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.594412 (E_RNA) where: Base-Base interactions energy: -207.195 where: short stacking energy: -91.513 Base-Backbone interact. energy: -1.445 local terms energy: -105.954216 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -14.261 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: 380 Temperature: 1.350000 Total energy: -179.507774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.507774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.507774 (E_RNA) where: Base-Base interactions energy: -102.697 where: short stacking energy: -63.522 Base-Backbone interact. energy: -0.499 local terms energy: -76.312269 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -4.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -603.892763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.892763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.892763 (E_RNA) where: Base-Base interactions energy: -438.728 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.211 local terms energy: -165.804393 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.527 flat angles C4'-P-C4' energy: -29.401 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -596.451938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.451938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.451938 (E_RNA) where: Base-Base interactions energy: -429.813 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.000 local terms energy: -166.639110 where: bonds (distance) C4'-P energy: -31.290 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -28.851 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -50.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -596.921192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.921192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.921192 (E_RNA) where: Base-Base interactions energy: -433.360 where: short stacking energy: -166.574 Base-Backbone interact. energy: -0.414 local terms energy: -163.147864 where: bonds (distance) C4'-P energy: -27.014 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -48.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -574.520571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.520571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.520571 (E_RNA) where: Base-Base interactions energy: -415.573 where: short stacking energy: -155.089 Base-Backbone interact. energy: -0.006 local terms energy: -159.930300 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -24.713 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: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -538.858410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.858410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858410 (E_RNA) where: Base-Base interactions energy: -405.538 where: short stacking energy: -149.289 Base-Backbone interact. energy: 0.888 local terms energy: -134.208021 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -43.117 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: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -474.662400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.662400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.662400 (E_RNA) where: Base-Base interactions energy: -336.577 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.352 local terms energy: -137.732947 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -31.426 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -503.827127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.827127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.827127 (E_RNA) where: Base-Base interactions energy: -374.263 where: short stacking energy: -143.688 Base-Backbone interact. energy: 0.127 local terms energy: -129.691222 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -35.585 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -320.675130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.675130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.675130 (E_RNA) where: Base-Base interactions energy: -213.568 where: short stacking energy: -88.951 Base-Backbone interact. energy: -0.094 local terms energy: -107.013315 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -303.880056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.880056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.880056 (E_RNA) where: Base-Base interactions energy: -207.736 where: short stacking energy: -95.691 Base-Backbone interact. energy: -0.655 local terms energy: -96.491996 where: bonds (distance) C4'-P energy: -15.586 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -19.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -173.129454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.129454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.129454 (E_RNA) where: Base-Base interactions energy: -97.091 where: short stacking energy: -51.917 Base-Backbone interact. energy: -1.165 local terms energy: -76.479855 where: bonds (distance) C4'-P energy: -26.641 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: 1.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -600.414716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.414716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.414716 (E_RNA) where: Base-Base interactions energy: -436.325 where: short stacking energy: -169.127 Base-Backbone interact. energy: -0.001 local terms energy: -164.088718 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -588.889587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.889587 (E_RNA) where: Base-Base interactions energy: -430.377 where: short stacking energy: -162.943 Base-Backbone interact. energy: -0.007 local terms energy: -158.505326 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.629 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -579.116078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.116078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.116078 (E_RNA) where: Base-Base interactions energy: -424.820 where: short stacking energy: -163.238 Base-Backbone interact. energy: -0.026 local terms energy: -154.269735 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -23.628 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: 4, replica: 1 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -582.760610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.760610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.760610 (E_RNA) where: Base-Base interactions energy: -436.313 where: short stacking energy: -169.087 Base-Backbone interact. energy: -0.001 local terms energy: -146.446107 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -546.097607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.097607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.097607 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -147.364 Base-Backbone interact. energy: 0.798 local terms energy: -143.421361 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -21.038 tors. eta vs tors. theta energy: -44.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -473.865082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.865082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.865082 (E_RNA) where: Base-Base interactions energy: -335.911 where: short stacking energy: -139.259 Base-Backbone interact. energy: -0.286 local terms energy: -137.668691 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -39.538 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: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -498.994502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.994502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.994502 (E_RNA) where: Base-Base interactions energy: -369.238 where: short stacking energy: -136.110 Base-Backbone interact. energy: -0.290 local terms energy: -129.466290 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -37.638 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: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -322.400157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.400157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.400157 (E_RNA) where: Base-Base interactions energy: -204.524 where: short stacking energy: -95.664 Base-Backbone interact. energy: 0.119 local terms energy: -117.994882 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -304.738693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.738693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.738693 (E_RNA) where: Base-Base interactions energy: -196.625 where: short stacking energy: -77.285 Base-Backbone interact. energy: -0.973 local terms energy: -107.140672 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -22.333 tors. eta vs tors. theta energy: -15.365 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: 10, replica: 4 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -164.678887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.678887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.678887 (E_RNA) where: Base-Base interactions energy: -78.342 where: short stacking energy: -47.523 Base-Backbone interact. energy: -0.594 local terms energy: -85.742922 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -599.798184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.798184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.798184 (E_RNA) where: Base-Base interactions energy: -434.635 where: short stacking energy: -162.156 Base-Backbone interact. energy: -0.712 local terms energy: -164.450791 where: bonds (distance) C4'-P energy: -29.646 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -579.568110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.568110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.568110 (E_RNA) where: Base-Base interactions energy: -422.582 where: short stacking energy: -161.061 Base-Backbone interact. energy: -0.005 local terms energy: -158.041333 where: bonds (distance) C4'-P energy: -30.612 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -31.845 flat angles P-C4'-P energy: -22.135 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: 1.059 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -581.127341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.127341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.127341 (E_RNA) where: Base-Base interactions energy: -423.558 where: short stacking energy: -161.898 Base-Backbone interact. energy: -0.019 local terms energy: -157.550608 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -578.777811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.777811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.777811 (E_RNA) where: Base-Base interactions energy: -430.204 where: short stacking energy: -156.144 Base-Backbone interact. energy: -0.004 local terms energy: -148.570045 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -531.506920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.506920 (E_RNA) where: Base-Base interactions energy: -389.806 where: short stacking energy: -147.625 Base-Backbone interact. energy: 0.073 local terms energy: -141.774253 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -497.884996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.884996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.884996 (E_RNA) where: Base-Base interactions energy: -365.148 where: short stacking energy: -133.770 Base-Backbone interact. energy: -0.067 local terms energy: -132.670672 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -38.033 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: 7 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -471.151708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.151708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.151708 (E_RNA) where: Base-Base interactions energy: -336.221 where: short stacking energy: -132.590 Base-Backbone interact. energy: -0.018 local terms energy: -135.224896 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -325.323059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.323059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.323059 (E_RNA) where: Base-Base interactions energy: -217.498 where: short stacking energy: -93.826 Base-Backbone interact. energy: -0.115 local terms energy: -107.709607 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -13.451 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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -288.523281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.523281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.523281 (E_RNA) where: Base-Base interactions energy: -174.754 where: short stacking energy: -80.942 Base-Backbone interact. energy: -0.923 local terms energy: -112.846247 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -15.678 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: 10, replica: 4 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -156.917256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.917256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.917256 (E_RNA) where: Base-Base interactions energy: -75.794 where: short stacking energy: -46.050 Base-Backbone interact. energy: 0.353 local terms energy: -81.564139 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -22.888 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -610.404147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.404147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.404147 (E_RNA) where: Base-Base interactions energy: -445.173 where: short stacking energy: -169.746 Base-Backbone interact. energy: -0.001 local terms energy: -165.230492 where: bonds (distance) C4'-P energy: -29.438 bonds (distance) P-C4' energy: -27.483 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -27.135 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -593.846195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.846195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.846195 (E_RNA) where: Base-Base interactions energy: -433.339 where: short stacking energy: -166.891 Base-Backbone interact. energy: -0.001 local terms energy: -160.506181 where: bonds (distance) C4'-P energy: -29.261 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.969 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: 3, replica: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -586.183024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.183024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.183024 (E_RNA) where: Base-Base interactions energy: -424.824 where: short stacking energy: -165.800 Base-Backbone interact. energy: -0.175 local terms energy: -161.183587 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -33.821 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -582.210394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.210394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.210394 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.010 local terms energy: -156.318864 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -50.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -536.864983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.864983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.864983 (E_RNA) where: Base-Base interactions energy: -396.342 where: short stacking energy: -145.244 Base-Backbone interact. energy: 2.707 local terms energy: -143.229790 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -37.731 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: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -540.156000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.156000 (E_RNA) where: Base-Base interactions energy: -404.193 where: short stacking energy: -145.272 Base-Backbone interact. energy: -0.410 local terms energy: -135.552998 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -458.160649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.160649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.160649 (E_RNA) where: Base-Base interactions energy: -331.038 where: short stacking energy: -128.304 Base-Backbone interact. energy: 1.222 local terms energy: -128.344438 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -41.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -330.165459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.165459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.165459 (E_RNA) where: Base-Base interactions energy: -208.114 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.085 local terms energy: -121.988288 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -321.934600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.934600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.934600 (E_RNA) where: Base-Base interactions energy: -207.366 where: short stacking energy: -97.912 Base-Backbone interact. energy: -0.394 local terms energy: -114.174354 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -30.372 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -146.692719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.692719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.692719 (E_RNA) where: Base-Base interactions energy: -66.507 where: short stacking energy: -47.326 Base-Backbone interact. energy: -0.305 local terms energy: -79.880768 where: bonds (distance) C4'-P energy: -9.965 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -609.716882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.716882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.716882 (E_RNA) where: Base-Base interactions energy: -440.581 where: short stacking energy: -168.918 Base-Backbone interact. energy: -0.001 local terms energy: -169.135545 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -34.380 flat angles P-C4'-P energy: -25.562 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -586.464186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.464186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.464186 (E_RNA) where: Base-Base interactions energy: -426.980 where: short stacking energy: -163.473 Base-Backbone interact. energy: -0.123 local terms energy: -159.360992 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -47.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -582.045189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.045189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.045189 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.077 local terms energy: -157.955104 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -581.423871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.423871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.423871 (E_RNA) where: Base-Base interactions energy: -438.586 where: short stacking energy: -161.871 Base-Backbone interact. energy: -0.001 local terms energy: -142.837370 where: bonds (distance) C4'-P energy: -15.920 bonds (distance) P-C4' energy: -29.985 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -526.497264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.497264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.497264 (E_RNA) where: Base-Base interactions energy: -398.693 where: short stacking energy: -148.325 Base-Backbone interact. energy: 0.424 local terms energy: -128.227932 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -30.959 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -40.454 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: 7 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -477.318745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.318745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.318745 (E_RNA) where: Base-Base interactions energy: -338.920 where: short stacking energy: -137.478 Base-Backbone interact. energy: -0.102 local terms energy: -138.917213 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -22.621 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -515.932067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.932067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.932067 (E_RNA) where: Base-Base interactions energy: -382.112 where: short stacking energy: -138.461 Base-Backbone interact. energy: 5.406 local terms energy: -139.226236 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -319.861503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.861503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.861503 (E_RNA) where: Base-Base interactions energy: -214.809 where: short stacking energy: -95.698 Base-Backbone interact. energy: -0.311 local terms energy: -104.740991 where: bonds (distance) C4'-P energy: -25.834 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -302.311475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.311475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.311475 (E_RNA) where: Base-Base interactions energy: -181.993 where: short stacking energy: -79.967 Base-Backbone interact. energy: -2.760 local terms energy: -117.558311 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -13.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -122.006154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.006154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.006154 (E_RNA) where: Base-Base interactions energy: -45.187 where: short stacking energy: -34.875 Base-Backbone interact. energy: -0.338 local terms energy: -77.103056 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: 3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -607.956471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.956471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.956471 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.001 local terms energy: -168.804645 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -25.956 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: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -599.354854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.354854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.354854 (E_RNA) where: Base-Base interactions energy: -433.983 where: short stacking energy: -164.371 Base-Backbone interact. energy: -0.323 local terms energy: -165.048851 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.801 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: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -582.971837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.971837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.971837 (E_RNA) where: Base-Base interactions energy: -422.754 where: short stacking energy: -161.904 Base-Backbone interact. energy: -0.014 local terms energy: -160.203843 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -49.985 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: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -597.050855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.050855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.050855 (E_RNA) where: Base-Base interactions energy: -436.552 where: short stacking energy: -168.976 Base-Backbone interact. energy: -0.001 local terms energy: -160.498194 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -50.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -490.968553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.968553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.968553 (E_RNA) where: Base-Base interactions energy: -353.942 where: short stacking energy: -142.610 Base-Backbone interact. energy: -0.807 local terms energy: -136.219739 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -20.628 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: 6, replica: 8 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -518.210829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.210829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.210829 (E_RNA) where: Base-Base interactions energy: -374.426 where: short stacking energy: -148.847 Base-Backbone interact. energy: -0.548 local terms energy: -143.236537 where: bonds (distance) C4'-P energy: -28.188 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -40.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -519.435174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.435174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.435174 (E_RNA) where: Base-Base interactions energy: -385.040 where: short stacking energy: -146.019 Base-Backbone interact. energy: -0.022 local terms energy: -134.372816 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -40.908 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -311.251210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.251210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.251210 (E_RNA) where: Base-Base interactions energy: -205.246 where: short stacking energy: -95.441 Base-Backbone interact. energy: 0.178 local terms energy: -106.182399 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -13.160 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -302.538169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.538169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.538169 (E_RNA) where: Base-Base interactions energy: -208.347 where: short stacking energy: -86.058 Base-Backbone interact. energy: -0.412 local terms energy: -93.778789 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -19.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -134.672426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.672426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.672426 (E_RNA) where: Base-Base interactions energy: -51.461 where: short stacking energy: -49.107 Base-Backbone interact. energy: -0.724 local terms energy: -82.660809 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -6.012 tors. eta vs tors. theta energy: -3.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -602.922777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.922777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.922777 (E_RNA) where: Base-Base interactions energy: -439.215 where: short stacking energy: -169.756 Base-Backbone interact. energy: -0.160 local terms energy: -163.546886 where: bonds (distance) C4'-P energy: -30.705 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -23.569 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: 2, replica: 6 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -602.205094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.205094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.205094 (E_RNA) where: Base-Base interactions energy: -439.631 where: short stacking energy: -162.510 Base-Backbone interact. energy: -0.849 local terms energy: -161.725144 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -20.198 tors. eta vs tors. theta energy: -49.812 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: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -578.304605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.304605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.304605 (E_RNA) where: Base-Base interactions energy: -427.553 where: short stacking energy: -161.757 Base-Backbone interact. energy: -0.001 local terms energy: -152.123948 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -22.706 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: 1.374 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -583.242384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.242384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.242384 (E_RNA) where: Base-Base interactions energy: -425.971 where: short stacking energy: -165.911 Base-Backbone interact. energy: -0.001 local terms energy: -157.270509 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -493.768632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.768632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.768632 (E_RNA) where: Base-Base interactions energy: -360.168 where: short stacking energy: -134.650 Base-Backbone interact. energy: -0.266 local terms energy: -133.334798 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -23.882 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: 387 Temperature: 1.150000 Total energy: -531.588276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.588276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.588276 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -147.535 Base-Backbone interact. energy: -0.382 local terms energy: -143.075469 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -39.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -507.126002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.126002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.126002 (E_RNA) where: Base-Base interactions energy: -369.327 where: short stacking energy: -148.891 Base-Backbone interact. energy: 1.612 local terms energy: -139.411273 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -38.699 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: 387 Temperature: 1.250000 Total energy: -314.116717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.116717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.116717 (E_RNA) where: Base-Base interactions energy: -205.363 where: short stacking energy: -87.003 Base-Backbone interact. energy: -0.081 local terms energy: -108.672959 where: bonds (distance) C4'-P energy: -27.315 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -17.582 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: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -304.441420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.441420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.441420 (E_RNA) where: Base-Base interactions energy: -195.069 where: short stacking energy: -79.704 Base-Backbone interact. energy: -0.169 local terms energy: -109.203323 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -134.713688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.713688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.713688 (E_RNA) where: Base-Base interactions energy: -43.433 where: short stacking energy: -33.886 Base-Backbone interact. energy: 0.133 local terms energy: -91.413855 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -3.473 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: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -611.340725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.340725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.340725 (E_RNA) where: Base-Base interactions energy: -438.432 where: short stacking energy: -170.041 Base-Backbone interact. energy: -1.118 local terms energy: -171.791209 where: bonds (distance) C4'-P energy: -31.813 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -50.154 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -589.372384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.372384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.372384 (E_RNA) where: Base-Base interactions energy: -427.259 where: short stacking energy: -159.077 Base-Backbone interact. energy: -0.011 local terms energy: -163.385383 where: bonds (distance) C4'-P energy: -30.184 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -52.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.283 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -595.210777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.210777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.210777 (E_RNA) where: Base-Base interactions energy: -436.984 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.003 local terms energy: -158.224306 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -50.290 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: 2 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -571.052116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.052116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.052116 (E_RNA) where: Base-Base interactions energy: -415.106 where: short stacking energy: -154.948 Base-Backbone interact. energy: -0.001 local terms energy: -155.945367 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -536.767872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.767872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.767872 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -144.446 Base-Backbone interact. energy: 2.591 local terms energy: -150.958824 where: bonds (distance) C4'-P energy: -23.326 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -41.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -488.972720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.972720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.972720 (E_RNA) where: Base-Base interactions energy: -355.591 where: short stacking energy: -144.340 Base-Backbone interact. energy: -0.577 local terms energy: -132.804783 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -42.575 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: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -513.186293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.186293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.186293 (E_RNA) where: Base-Base interactions energy: -375.537 where: short stacking energy: -142.045 Base-Backbone interact. energy: 0.802 local terms energy: -138.451729 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -313.847009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.847009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.847009 (E_RNA) where: Base-Base interactions energy: -201.579 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.311 local terms energy: -111.957102 where: bonds (distance) C4'-P energy: -30.204 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -17.318 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: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -331.189398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.189398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.189398 (E_RNA) where: Base-Base interactions energy: -218.863 where: short stacking energy: -106.782 Base-Backbone interact. energy: -0.943 local terms energy: -111.382854 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -19.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -133.313239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.313239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.313239 (E_RNA) where: Base-Base interactions energy: -58.061 where: short stacking energy: -42.529 Base-Backbone interact. energy: -0.584 local terms energy: -74.668223 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -12.770 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -0.087 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: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -607.342109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.342109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342109 (E_RNA) where: Base-Base interactions energy: -442.240 where: short stacking energy: -165.948 Base-Backbone interact. energy: -0.000 local terms energy: -165.102014 where: bonds (distance) C4'-P energy: -28.995 bonds (distance) P-C4' energy: -33.879 flat angles C4'-P-C4' energy: -30.355 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -52.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -601.903170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.903170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.903170 (E_RNA) where: Base-Base interactions energy: -440.798 where: short stacking energy: -166.335 Base-Backbone interact. energy: -0.001 local terms energy: -161.104747 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -48.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -597.020408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.020408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.020408 (E_RNA) where: Base-Base interactions energy: -433.384 where: short stacking energy: -163.361 Base-Backbone interact. energy: -0.004 local terms energy: -163.632944 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -33.154 flat angles P-C4'-P energy: -26.441 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: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -575.627970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.627970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.627970 (E_RNA) where: Base-Base interactions energy: -418.943 where: short stacking energy: -161.030 Base-Backbone interact. energy: -0.041 local terms energy: -156.644669 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -22.449 tors. eta vs tors. theta energy: -49.324 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: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -530.972514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.972514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.972514 (E_RNA) where: Base-Base interactions energy: -382.107 where: short stacking energy: -144.866 Base-Backbone interact. energy: -1.084 local terms energy: -147.781508 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -28.735 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -24.624 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -508.135076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.135076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135076 (E_RNA) where: Base-Base interactions energy: -370.595 where: short stacking energy: -137.046 Base-Backbone interact. energy: -0.535 local terms energy: -137.004773 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -35.067 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: 7 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -477.924514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.924514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.924514 (E_RNA) where: Base-Base interactions energy: -332.803 where: short stacking energy: -130.813 Base-Backbone interact. energy: -0.771 local terms energy: -144.350580 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -26.742 tors. eta vs tors. theta energy: -41.569 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: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -342.875882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.875882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.875882 (E_RNA) where: Base-Base interactions energy: -227.605 where: short stacking energy: -99.751 Base-Backbone interact. energy: 0.356 local terms energy: -115.627326 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -20.757 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: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -305.856398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.856398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.856398 (E_RNA) where: Base-Base interactions energy: -195.046 where: short stacking energy: -87.482 Base-Backbone interact. energy: 2.285 local terms energy: -113.094964 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -15.916 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: 389 Temperature: 1.350000 Total energy: -143.371836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.371836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.371836 (E_RNA) where: Base-Base interactions energy: -54.241 where: short stacking energy: -35.075 Base-Backbone interact. energy: -3.127 local terms energy: -86.609148 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -3.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -602.842376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.842376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.842376 (E_RNA) where: Base-Base interactions energy: -438.688 where: short stacking energy: -168.744 Base-Backbone interact. energy: -0.040 local terms energy: -164.115092 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -52.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -611.892063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.892063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.892063 (E_RNA) where: Base-Base interactions energy: -443.406 where: short stacking energy: -171.138 Base-Backbone interact. energy: -0.022 local terms energy: -168.464393 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -50.956 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: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -581.406783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.406783 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -161.626 Base-Backbone interact. energy: -0.006 local terms energy: -150.660139 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -46.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -578.397135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.397135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.397135 (E_RNA) where: Base-Base interactions energy: -418.237 where: short stacking energy: -165.777 Base-Backbone interact. energy: -0.013 local terms energy: -160.146470 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -49.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -538.700445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.700445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.700445 (E_RNA) where: Base-Base interactions energy: -394.558 where: short stacking energy: -141.058 Base-Backbone interact. energy: -0.884 local terms energy: -143.258376 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -40.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -516.205947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.205947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.205947 (E_RNA) where: Base-Base interactions energy: -371.461 where: short stacking energy: -135.730 Base-Backbone interact. energy: -0.542 local terms energy: -144.202993 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -29.195 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -22.810 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: 7, replica: 7 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -488.993743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.993743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.993743 (E_RNA) where: Base-Base interactions energy: -348.047 where: short stacking energy: -143.308 Base-Backbone interact. energy: -0.003 local terms energy: -141.767919 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -43.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -350.551670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.551670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.551670 (E_RNA) where: Base-Base interactions energy: -228.190 where: short stacking energy: -87.636 Base-Backbone interact. energy: -0.463 local terms energy: -121.898082 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -320.577592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.577592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.577592 (E_RNA) where: Base-Base interactions energy: -200.960 where: short stacking energy: -91.224 Base-Backbone interact. energy: -0.321 local terms energy: -119.296780 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -27.000 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -16.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -136.134381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.134381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.134381 (E_RNA) where: Base-Base interactions energy: -50.023 where: short stacking energy: -49.511 Base-Backbone interact. energy: -0.195 local terms energy: -86.054661 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -4.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -606.128580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.128580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.128580 (E_RNA) where: Base-Base interactions energy: -441.722 where: short stacking energy: -170.122 Base-Backbone interact. energy: -0.000 local terms energy: -164.406724 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -598.803262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.803262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.803262 (E_RNA) where: Base-Base interactions energy: -439.838 where: short stacking energy: -167.328 Base-Backbone interact. energy: -0.003 local terms energy: -158.962915 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -21.693 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -580.072217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.072217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.072217 (E_RNA) where: Base-Base interactions energy: -426.933 where: short stacking energy: -159.939 Base-Backbone interact. energy: -0.001 local terms energy: -153.577771 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -32.005 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -578.130745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.130745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.130745 (E_RNA) where: Base-Base interactions energy: -425.185 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.003 local terms energy: -152.943105 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -33.121 flat angles P-C4'-P energy: -25.520 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: 5, replica: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -538.487351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.487351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.487351 (E_RNA) where: Base-Base interactions energy: -405.998 where: short stacking energy: -148.320 Base-Backbone interact. energy: 2.105 local terms energy: -134.593620 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -40.317 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: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -518.937693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.937693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.937693 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -141.728 Base-Backbone interact. energy: -0.445 local terms energy: -134.442009 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -31.446 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -40.234 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: 7 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -490.039325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.039325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.039325 (E_RNA) where: Base-Base interactions energy: -369.370 where: short stacking energy: -136.940 Base-Backbone interact. energy: 0.776 local terms energy: -121.444854 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -28.440 flat angles P-C4'-P energy: -18.304 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: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -344.786898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.786898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.786898 (E_RNA) where: Base-Base interactions energy: -220.166 where: short stacking energy: -86.738 Base-Backbone interact. energy: -0.319 local terms energy: -124.301973 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -24.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -294.198056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.198056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.198056 (E_RNA) where: Base-Base interactions energy: -194.899 where: short stacking energy: -79.944 Base-Backbone interact. energy: -0.251 local terms energy: -99.047647 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -22.464 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -129.537207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.537207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.537207 (E_RNA) where: Base-Base interactions energy: -50.976 where: short stacking energy: -40.089 Base-Backbone interact. energy: -0.122 local terms energy: -78.439054 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -609.181398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.181398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.181398 (E_RNA) where: Base-Base interactions energy: -441.767 where: short stacking energy: -172.431 Base-Backbone interact. energy: -0.000 local terms energy: -167.413488 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -48.098 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: 2, replica: 10 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -602.757662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.757662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.757662 (E_RNA) where: Base-Base interactions energy: -431.090 where: short stacking energy: -163.708 Base-Backbone interact. energy: -0.453 local terms energy: -171.214356 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -27.845 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -600.746860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.746860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.746860 (E_RNA) where: Base-Base interactions energy: -435.609 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.002 local terms energy: -165.135549 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -52.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -566.052153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.052153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.052153 (E_RNA) where: Base-Base interactions energy: -412.423 where: short stacking energy: -149.212 Base-Backbone interact. energy: 2.907 local terms energy: -156.536763 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -47.789 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: 5, replica: 8 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -548.923938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.923938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.923938 (E_RNA) where: Base-Base interactions energy: -408.875 where: short stacking energy: -149.391 Base-Backbone interact. energy: 1.270 local terms energy: -141.319219 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -22.425 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: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -523.509983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.509983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.509983 (E_RNA) where: Base-Base interactions energy: -386.650 where: short stacking energy: -146.751 Base-Backbone interact. energy: -0.194 local terms energy: -136.666272 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -39.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -525.803329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.803329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.803329 (E_RNA) where: Base-Base interactions energy: -373.519 where: short stacking energy: -137.446 Base-Backbone interact. energy: -0.184 local terms energy: -152.100523 where: bonds (distance) C4'-P energy: -31.342 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -44.893 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: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -330.639766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.639766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.639766 (E_RNA) where: Base-Base interactions energy: -212.723 where: short stacking energy: -86.311 Base-Backbone interact. energy: 0.505 local terms energy: -118.421855 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -27.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -305.279318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.279318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.279318 (E_RNA) where: Base-Base interactions energy: -198.966 where: short stacking energy: -85.739 Base-Backbone interact. energy: 0.575 local terms energy: -106.888120 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -18.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -138.921287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.921287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.921287 (E_RNA) where: Base-Base interactions energy: -56.090 where: short stacking energy: -29.061 Base-Backbone interact. energy: -1.729 local terms energy: -81.102043 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: 6.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -602.751612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.751612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.751612 (E_RNA) where: Base-Base interactions energy: -434.936 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.004 local terms energy: -167.811597 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.750 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -50.874 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: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -595.901821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.901821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.901821 (E_RNA) where: Base-Base interactions energy: -427.557 where: short stacking energy: -165.940 Base-Backbone interact. energy: -0.002 local terms energy: -168.713210 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -32.661 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -26.074 tors. eta vs tors. theta energy: -51.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -593.174826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.174826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.174826 (E_RNA) where: Base-Base interactions energy: -434.914 where: short stacking energy: -167.924 Base-Backbone interact. energy: -0.000 local terms energy: -158.260501 where: bonds (distance) C4'-P energy: -28.234 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -21.304 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: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -568.501451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.501451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.501451 (E_RNA) where: Base-Base interactions energy: -417.334 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.001 local terms energy: -151.166674 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -549.118235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.118235 (E_RNA) where: Base-Base interactions energy: -407.792 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.362 local terms energy: -140.963768 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -566.032862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.032862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.032862 (E_RNA) where: Base-Base interactions energy: -415.320 where: short stacking energy: -159.732 Base-Backbone interact. energy: -0.003 local terms energy: -150.708883 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -29.025 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -46.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -510.402387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.402387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.402387 (E_RNA) where: Base-Base interactions energy: -381.463 where: short stacking energy: -141.712 Base-Backbone interact. energy: 5.613 local terms energy: -134.553119 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -39.859 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: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -319.724239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.724239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.724239 (E_RNA) where: Base-Base interactions energy: -213.741 where: short stacking energy: -95.812 Base-Backbone interact. energy: -0.032 local terms energy: -105.951645 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -20.559 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: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -321.975813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.975813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.975813 (E_RNA) where: Base-Base interactions energy: -214.431 where: short stacking energy: -85.250 Base-Backbone interact. energy: -0.011 local terms energy: -107.533558 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -17.466 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: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -138.260468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.260468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.260468 (E_RNA) where: Base-Base interactions energy: -49.223 where: short stacking energy: -32.739 Base-Backbone interact. energy: 1.633 local terms energy: -91.522977 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: 0.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -601.226421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.226421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.226421 (E_RNA) where: Base-Base interactions energy: -437.064 where: short stacking energy: -165.787 Base-Backbone interact. energy: -0.280 local terms energy: -163.882954 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -48.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -599.208726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.208726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.208726 (E_RNA) where: Base-Base interactions energy: -436.287 where: short stacking energy: -163.527 Base-Backbone interact. energy: -0.005 local terms energy: -162.917162 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -52.700 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: 394 Temperature: 1.000000 Total energy: -586.124495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.124495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124495 (E_RNA) where: Base-Base interactions energy: -434.284 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.125 local terms energy: -151.715856 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -49.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -568.903061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.903061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.903061 (E_RNA) where: Base-Base interactions energy: -412.694 where: short stacking energy: -156.504 Base-Backbone interact. energy: -0.048 local terms energy: -156.160964 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -48.122 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -571.495817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.495817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.495817 (E_RNA) where: Base-Base interactions energy: -420.373 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.004 local terms energy: -151.119247 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -50.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -553.151359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.151359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.151359 (E_RNA) where: Base-Base interactions energy: -416.419 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.055 local terms energy: -136.677733 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -23.818 tors. eta vs tors. theta energy: -38.537 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: 9 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -496.364858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.364858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.364858 (E_RNA) where: Base-Base interactions energy: -356.834 where: short stacking energy: -133.230 Base-Backbone interact. energy: -0.290 local terms energy: -139.240340 where: bonds (distance) C4'-P energy: -27.767 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -332.735258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.735258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.735258 (E_RNA) where: Base-Base interactions energy: -217.673 where: short stacking energy: -103.679 Base-Backbone interact. energy: -0.362 local terms energy: -114.700131 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -24.259 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: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -311.909726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.909726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.909726 (E_RNA) where: Base-Base interactions energy: -214.270 where: short stacking energy: -88.427 Base-Backbone interact. energy: -0.402 local terms energy: -97.237751 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -129.193592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.193592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.193592 (E_RNA) where: Base-Base interactions energy: -33.372 where: short stacking energy: -27.663 Base-Backbone interact. energy: -0.312 local terms energy: -95.509487 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -605.865799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.865799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.865799 (E_RNA) where: Base-Base interactions energy: -444.127 where: short stacking energy: -173.408 Base-Backbone interact. energy: -0.008 local terms energy: -161.730874 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -52.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -608.792460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.792460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.792460 (E_RNA) where: Base-Base interactions energy: -444.405 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.001 local terms energy: -164.387198 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -589.102207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.102207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.102207 (E_RNA) where: Base-Base interactions energy: -429.682 where: short stacking energy: -159.259 Base-Backbone interact. energy: -0.530 local terms energy: -158.890387 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -52.108 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: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -581.677364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.677364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.677364 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -160.591 Base-Backbone interact. energy: -0.157 local terms energy: -158.936984 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -51.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -563.540759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.540759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.540759 (E_RNA) where: Base-Base interactions energy: -416.336 where: short stacking energy: -157.964 Base-Backbone interact. energy: -0.001 local terms energy: -147.204117 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -49.870 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -530.201378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.201378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.201378 (E_RNA) where: Base-Base interactions energy: -396.907 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.484 local terms energy: -132.810405 where: bonds (distance) C4'-P energy: -27.609 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -37.750 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -526.044324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.044324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.044324 (E_RNA) where: Base-Base interactions energy: -389.561 where: short stacking energy: -145.773 Base-Backbone interact. energy: 0.039 local terms energy: -136.522244 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -36.416 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -315.928985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.928985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.928985 (E_RNA) where: Base-Base interactions energy: -208.358 where: short stacking energy: -95.853 Base-Backbone interact. energy: -0.235 local terms energy: -107.336130 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -20.873 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: 9, replica: 3 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -298.229900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.229900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.229900 (E_RNA) where: Base-Base interactions energy: -196.226 where: short stacking energy: -92.185 Base-Backbone interact. energy: -0.318 local terms energy: -102.276593 where: bonds (distance) C4'-P energy: -28.661 bonds (distance) P-C4' energy: -12.850 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -128.087131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.087131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.087131 (E_RNA) where: Base-Base interactions energy: -34.383 where: short stacking energy: -24.161 Base-Backbone interact. energy: -1.122 local terms energy: -92.581850 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: 1.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -609.895933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.895933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.895933 (E_RNA) where: Base-Base interactions energy: -447.129 where: short stacking energy: -166.744 Base-Backbone interact. energy: -0.000 local terms energy: -162.766275 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -31.164 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -24.936 tors. eta vs tors. theta energy: -52.086 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: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -607.918911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.918911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.918911 (E_RNA) where: Base-Base interactions energy: -436.196 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.000 local terms energy: -171.722035 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -52.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -590.851775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.851775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.851775 (E_RNA) where: Base-Base interactions energy: -430.465 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.197 local terms energy: -160.190228 where: bonds (distance) C4'-P energy: -28.514 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.923 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -582.791738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.791738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.791738 (E_RNA) where: Base-Base interactions energy: -431.448 where: short stacking energy: -166.486 Base-Backbone interact. energy: -0.001 local terms energy: -151.357235 where: bonds (distance) C4'-P energy: -30.460 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -27.838 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -49.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -576.262480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.262480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.262480 (E_RNA) where: Base-Base interactions energy: -419.560 where: short stacking energy: -166.737 Base-Backbone interact. energy: -0.005 local terms energy: -156.697434 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -528.548218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.548218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.548218 (E_RNA) where: Base-Base interactions energy: -385.058 where: short stacking energy: -141.822 Base-Backbone interact. energy: -1.264 local terms energy: -142.226038 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -511.314058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.314058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.314058 (E_RNA) where: Base-Base interactions energy: -370.347 where: short stacking energy: -142.369 Base-Backbone interact. energy: 0.275 local terms energy: -141.242070 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -18.067 tors. eta vs tors. theta energy: -34.953 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: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -313.437412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.437412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.437412 (E_RNA) where: Base-Base interactions energy: -194.673 where: short stacking energy: -89.355 Base-Backbone interact. energy: -0.681 local terms energy: -118.083368 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -30.622 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -20.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -302.290144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.290144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.290144 (E_RNA) where: Base-Base interactions energy: -190.051 where: short stacking energy: -87.416 Base-Backbone interact. energy: 2.406 local terms energy: -114.644862 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -22.125 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: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -119.838613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.838613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.838613 (E_RNA) where: Base-Base interactions energy: -33.677 where: short stacking energy: -33.423 Base-Backbone interact. energy: -1.342 local terms energy: -85.657745 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: 3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.838 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -600.312738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.312738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.312738 (E_RNA) where: Base-Base interactions energy: -441.230 where: short stacking energy: -166.176 Base-Backbone interact. energy: -0.001 local terms energy: -159.081228 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -26.104 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.705 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: 397 Temperature: 0.950000 Total energy: -601.677017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677017 (E_RNA) where: Base-Base interactions energy: -434.834 where: short stacking energy: -160.128 Base-Backbone interact. energy: -0.156 local terms energy: -166.686956 where: bonds (distance) C4'-P energy: -33.981 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -22.615 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: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -598.738044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.738044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.738044 (E_RNA) where: Base-Base interactions energy: -442.686 where: short stacking energy: -168.489 Base-Backbone interact. energy: -0.122 local terms energy: -155.988432 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -582.647624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.647624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.647624 (E_RNA) where: Base-Base interactions energy: -421.703 where: short stacking energy: -160.707 Base-Backbone interact. energy: -0.280 local terms energy: -160.994276 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -21.765 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: 0.330 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -574.985498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.985498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.985498 (E_RNA) where: Base-Base interactions energy: -425.524 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.013 local terms energy: -149.901061 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -22.496 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: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -495.662528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.662528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.662528 (E_RNA) where: Base-Base interactions energy: -373.120 where: short stacking energy: -134.961 Base-Backbone interact. energy: -0.828 local terms energy: -121.714260 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -499.398965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.398965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.398965 (E_RNA) where: Base-Base interactions energy: -370.069 where: short stacking energy: -144.549 Base-Backbone interact. energy: -0.530 local terms energy: -128.800695 where: bonds (distance) C4'-P energy: -14.597 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -35.788 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: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -319.772821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.772821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.772821 (E_RNA) where: Base-Base interactions energy: -204.658 where: short stacking energy: -87.464 Base-Backbone interact. energy: -0.143 local terms energy: -114.972291 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -315.212080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.212080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.212080 (E_RNA) where: Base-Base interactions energy: -201.845 where: short stacking energy: -99.281 Base-Backbone interact. energy: -0.991 local terms energy: -112.375905 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -19.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -138.170209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.170209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.170209 (E_RNA) where: Base-Base interactions energy: -56.857 where: short stacking energy: -43.842 Base-Backbone interact. energy: -0.497 local terms energy: -80.816126 where: bonds (distance) C4'-P energy: -29.952 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: 0.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -604.894489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.894489 (E_RNA) where: Base-Base interactions energy: -449.523 where: short stacking energy: -168.887 Base-Backbone interact. energy: -0.001 local terms energy: -155.370146 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -22.985 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: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -597.143701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.143701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.143701 (E_RNA) where: Base-Base interactions energy: -426.175 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.000 local terms energy: -170.968728 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.625 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: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -585.441094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.441094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.441094 (E_RNA) where: Base-Base interactions energy: -429.312 where: short stacking energy: -162.547 Base-Backbone interact. energy: -0.002 local terms energy: -156.127316 where: bonds (distance) C4'-P energy: -24.754 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -22.374 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: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -577.245680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.245680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.245680 (E_RNA) where: Base-Base interactions energy: -422.887 where: short stacking energy: -162.992 Base-Backbone interact. energy: -0.003 local terms energy: -154.355472 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -579.641879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.641879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.641879 (E_RNA) where: Base-Base interactions energy: -425.190 where: short stacking energy: -159.309 Base-Backbone interact. energy: -0.017 local terms energy: -154.994473 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -510.435056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.435056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.435056 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.634 local terms energy: -142.892555 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -513.811541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.811541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.811541 (E_RNA) where: Base-Base interactions energy: -379.666 where: short stacking energy: -143.488 Base-Backbone interact. energy: -0.778 local terms energy: -133.366985 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -21.753 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -318.124130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.124130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.124130 (E_RNA) where: Base-Base interactions energy: -198.424 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.360 local terms energy: -119.340235 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.305 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -296.837554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.837554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.837554 (E_RNA) where: Base-Base interactions energy: -193.817 where: short stacking energy: -90.458 Base-Backbone interact. energy: -0.198 local terms energy: -102.822181 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -143.590986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.590986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.590986 (E_RNA) where: Base-Base interactions energy: -58.092 where: short stacking energy: -51.579 Base-Backbone interact. energy: 1.525 local terms energy: -87.024056 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -9.199 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: 1 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -604.306292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.306292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.306292 (E_RNA) where: Base-Base interactions energy: -437.977 where: short stacking energy: -164.830 Base-Backbone interact. energy: -0.292 local terms energy: -166.037402 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -49.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -599.293772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.293772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.293772 (E_RNA) where: Base-Base interactions energy: -432.984 where: short stacking energy: -166.180 Base-Backbone interact. energy: -0.005 local terms energy: -166.304939 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -596.403299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.403299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.403299 (E_RNA) where: Base-Base interactions energy: -435.192 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.000 local terms energy: -161.210632 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -25.348 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: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -569.132969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.132969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.132969 (E_RNA) where: Base-Base interactions energy: -417.474 where: short stacking energy: -154.985 Base-Backbone interact. energy: -0.001 local terms energy: -151.685590 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.662 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -46.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -571.669351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.669351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.669351 (E_RNA) where: Base-Base interactions energy: -412.020 where: short stacking energy: -156.838 Base-Backbone interact. energy: -0.009 local terms energy: -159.640236 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -31.156 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -24.158 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: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -519.462365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.462365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.462365 (E_RNA) where: Base-Base interactions energy: -375.419 where: short stacking energy: -143.868 Base-Backbone interact. energy: -1.165 local terms energy: -142.877958 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -38.364 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: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -494.582131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.582131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.582131 (E_RNA) where: Base-Base interactions energy: -354.182 where: short stacking energy: -132.310 Base-Backbone interact. energy: -0.893 local terms energy: -139.507013 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -30.969 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -38.532 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: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -319.496483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.496483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.496483 (E_RNA) where: Base-Base interactions energy: -201.544 where: short stacking energy: -88.954 Base-Backbone interact. energy: 3.550 local terms energy: -121.502561 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -19.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -320.337260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.337260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.337260 (E_RNA) where: Base-Base interactions energy: -205.544 where: short stacking energy: -83.458 Base-Backbone interact. energy: -0.119 local terms energy: -114.674067 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -131.142047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.142047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.142047 (E_RNA) where: Base-Base interactions energy: -47.713 where: short stacking energy: -29.216 Base-Backbone interact. energy: -0.615 local terms energy: -82.813809 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -9.936 tors. eta vs tors. theta energy: 6.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -606.290123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.290123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.290123 (E_RNA) where: Base-Base interactions energy: -439.521 where: short stacking energy: -168.057 Base-Backbone interact. energy: -0.588 local terms energy: -166.180498 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -28.257 flat angles C4'-P-C4' energy: -34.397 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -602.844486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.844486 (E_RNA) where: Base-Base interactions energy: -436.822 where: short stacking energy: -166.516 Base-Backbone interact. energy: -0.001 local terms energy: -166.021607 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -49.546 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: 10 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -588.107041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.107041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107041 (E_RNA) where: Base-Base interactions energy: -425.759 where: short stacking energy: -162.886 Base-Backbone interact. energy: -0.238 local terms energy: -162.109821 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -26.057 flat angles C4'-P-C4' energy: -31.268 flat angles P-C4'-P energy: -25.555 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -571.931902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.931902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.931902 (E_RNA) where: Base-Base interactions energy: -429.579 where: short stacking energy: -167.348 Base-Backbone interact. energy: -0.003 local terms energy: -142.349880 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -577.326376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.326376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.326376 (E_RNA) where: Base-Base interactions energy: -425.203 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.577 local terms energy: -153.656268 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.110 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -510.312182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.312182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.312182 (E_RNA) where: Base-Base interactions energy: -386.282 where: short stacking energy: -138.157 Base-Backbone interact. energy: -0.051 local terms energy: -123.978677 where: bonds (distance) C4'-P energy: -7.509 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -36.365 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: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -493.053396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.053396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.053396 (E_RNA) where: Base-Base interactions energy: -364.903 where: short stacking energy: -141.873 Base-Backbone interact. energy: -0.851 local terms energy: -129.661596 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -351.100146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.100146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.100146 (E_RNA) where: Base-Base interactions energy: -242.564 where: short stacking energy: -98.006 Base-Backbone interact. energy: -0.448 local terms energy: -108.087877 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -18.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -308.937553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.937553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.937553 (E_RNA) where: Base-Base interactions energy: -201.296 where: short stacking energy: -89.229 Base-Backbone interact. energy: -0.234 local terms energy: -107.406800 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -17.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -144.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.171937 (E_RNA) where: Base-Base interactions energy: -70.430 where: short stacking energy: -46.887 Base-Backbone interact. energy: -1.115 local terms energy: -72.626693 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: 2.887 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: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -603.936670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.936670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.936670 (E_RNA) where: Base-Base interactions energy: -442.561 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.001 local terms energy: -161.774090 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -22.638 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: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -603.212251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.212251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.212251 (E_RNA) where: Base-Base interactions energy: -435.505 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.002 local terms energy: -167.705783 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -31.993 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -49.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -587.678669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.678669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.678669 (E_RNA) where: Base-Base interactions energy: -428.864 where: short stacking energy: -163.144 Base-Backbone interact. energy: -0.320 local terms energy: -158.494167 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -26.154 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: 2 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -589.157215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.157215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.157215 (E_RNA) where: Base-Base interactions energy: -436.070 where: short stacking energy: -162.142 Base-Backbone interact. energy: -0.002 local terms energy: -153.531584 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -572.830635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.830635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.830635 (E_RNA) where: Base-Base interactions energy: -419.142 where: short stacking energy: -157.995 Base-Backbone interact. energy: -0.001 local terms energy: -153.686867 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -22.205 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -530.471718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.471718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.471718 (E_RNA) where: Base-Base interactions energy: -389.569 where: short stacking energy: -140.095 Base-Backbone interact. energy: 0.355 local terms energy: -141.258542 where: bonds (distance) C4'-P energy: -26.551 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -508.518952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.518952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.518952 (E_RNA) where: Base-Base interactions energy: -371.404 where: short stacking energy: -144.163 Base-Backbone interact. energy: 1.172 local terms energy: -138.286652 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -348.937473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.937473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.937473 (E_RNA) where: Base-Base interactions energy: -224.696 where: short stacking energy: -112.128 Base-Backbone interact. energy: 1.064 local terms energy: -125.510241 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -315.223331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.223331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.223331 (E_RNA) where: Base-Base interactions energy: -213.795 where: short stacking energy: -93.474 Base-Backbone interact. energy: 0.736 local terms energy: -102.163858 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -130.256725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.256725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.256725 (E_RNA) where: Base-Base interactions energy: -47.569 where: short stacking energy: -25.536 Base-Backbone interact. energy: 0.659 local terms energy: -83.715965 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -22.633 flat angles P-C4'-P energy: -9.533 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: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -597.774765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.774765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.774765 (E_RNA) where: Base-Base interactions energy: -436.261 where: short stacking energy: -163.696 Base-Backbone interact. energy: -0.000 local terms energy: -161.513644 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -52.071 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: 402 Temperature: 0.950000 Total energy: -591.531985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.531985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.531985 (E_RNA) where: Base-Base interactions energy: -433.004 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.575 local terms energy: -159.869695 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.916 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -590.925247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.925247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.925247 (E_RNA) where: Base-Base interactions energy: -433.702 where: short stacking energy: -165.958 Base-Backbone interact. energy: -0.004 local terms energy: -157.218989 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -30.390 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -19.682 tors. eta vs tors. theta energy: -48.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -578.581363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.581363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.581363 (E_RNA) where: Base-Base interactions energy: -422.503 where: short stacking energy: -159.069 Base-Backbone interact. energy: -0.042 local terms energy: -156.037026 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -31.866 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.991 tors. eta vs tors. theta energy: -49.514 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: 5, replica: 7 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -566.925104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.925104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.925104 (E_RNA) where: Base-Base interactions energy: -426.817 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.006 local terms energy: -140.101692 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -23.466 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -517.410121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.410121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.410121 (E_RNA) where: Base-Base interactions energy: -382.213 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.403 local terms energy: -134.794248 where: bonds (distance) C4'-P energy: -21.260 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.132 tors. eta vs tors. theta energy: -36.119 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: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -475.889284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.889284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.889284 (E_RNA) where: Base-Base interactions energy: -343.975 where: short stacking energy: -127.794 Base-Backbone interact. energy: -0.722 local terms energy: -131.193061 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.995 tors. eta vs tors. theta energy: -31.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -343.704171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.704171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.704171 (E_RNA) where: Base-Base interactions energy: -235.214 where: short stacking energy: -102.138 Base-Backbone interact. energy: 0.303 local terms energy: -108.793284 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -22.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -310.689125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.689125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.689125 (E_RNA) where: Base-Base interactions energy: -200.873 where: short stacking energy: -86.041 Base-Backbone interact. energy: -0.328 local terms energy: -109.488375 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -17.053 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: 402 Temperature: 1.350000 Total energy: -134.416742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.416742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.416742 (E_RNA) where: Base-Base interactions energy: -60.481 where: short stacking energy: -36.355 Base-Backbone interact. energy: 1.343 local terms energy: -75.299899 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: 2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -606.023307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.023307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.023307 (E_RNA) where: Base-Base interactions energy: -439.104 where: short stacking energy: -161.015 Base-Backbone interact. energy: -1.150 local terms energy: -165.769483 where: bonds (distance) C4'-P energy: -28.719 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -52.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -591.779911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.779911 (E_RNA) where: Base-Base interactions energy: -429.484 where: short stacking energy: -164.387 Base-Backbone interact. energy: -0.001 local terms energy: -162.846563 where: bonds (distance) C4'-P energy: -28.378 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -29.656 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -601.432532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.432532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.432532 (E_RNA) where: Base-Base interactions energy: -428.204 where: short stacking energy: -163.279 Base-Backbone interact. energy: -0.001 local terms energy: -173.228429 where: bonds (distance) C4'-P energy: -29.494 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -52.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -587.598136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.598136 (E_RNA) where: Base-Base interactions energy: -422.376 where: short stacking energy: -165.873 Base-Backbone interact. energy: -0.574 local terms energy: -164.648103 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -31.714 flat angles C4'-P-C4' energy: -31.179 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -50.504 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: 7 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -556.570864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.570864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.570864 (E_RNA) where: Base-Base interactions energy: -408.192 where: short stacking energy: -153.603 Base-Backbone interact. energy: -0.001 local terms energy: -148.378081 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -44.870 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: 6, replica: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -511.899708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.899708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.899708 (E_RNA) where: Base-Base interactions energy: -367.335 where: short stacking energy: -138.815 Base-Backbone interact. energy: 0.670 local terms energy: -145.234727 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -38.308 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: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -487.883341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.883341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.883341 (E_RNA) where: Base-Base interactions energy: -365.216 where: short stacking energy: -133.332 Base-Backbone interact. energy: -1.062 local terms energy: -121.605070 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -26.966 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -323.220675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.220675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.220675 (E_RNA) where: Base-Base interactions energy: -216.956 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.218 local terms energy: -106.046664 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -16.181 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: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -317.670741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.670741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.670741 (E_RNA) where: Base-Base interactions energy: -200.686 where: short stacking energy: -93.109 Base-Backbone interact. energy: 0.163 local terms energy: -117.148328 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -141.528084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.528084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.528084 (E_RNA) where: Base-Base interactions energy: -53.873 where: short stacking energy: -53.570 Base-Backbone interact. energy: 1.924 local terms energy: -89.579578 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -31.825 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -7.277 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: 2 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -602.146501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.146501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.146501 (E_RNA) where: Base-Base interactions energy: -437.245 where: short stacking energy: -168.910 Base-Backbone interact. energy: -0.164 local terms energy: -167.323094 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.585 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -598.856558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.856558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.856558 (E_RNA) where: Base-Base interactions energy: -435.672 where: short stacking energy: -169.845 Base-Backbone interact. energy: -0.211 local terms energy: -162.973576 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -49.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -590.243099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.243099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.243099 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -164.846 Base-Backbone interact. energy: -0.000 local terms energy: -156.088222 where: bonds (distance) C4'-P energy: -27.190 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -50.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -590.631939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.631939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631939 (E_RNA) where: Base-Base interactions energy: -432.191 where: short stacking energy: -168.031 Base-Backbone interact. energy: -0.002 local terms energy: -158.438463 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -573.680864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.680864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.680864 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -158.482 Base-Backbone interact. energy: -0.001 local terms energy: -144.443812 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -20.940 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: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -498.539317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.539317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.539317 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -130.975 Base-Backbone interact. energy: -0.201 local terms energy: -135.179289 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -522.676048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676048 (E_RNA) where: Base-Base interactions energy: -384.835 where: short stacking energy: -139.516 Base-Backbone interact. energy: -1.222 local terms energy: -136.618368 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -21.353 tors. eta vs tors. theta energy: -38.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -334.715125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.715125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.715125 (E_RNA) where: Base-Base interactions energy: -221.687 where: short stacking energy: -108.290 Base-Backbone interact. energy: -0.288 local terms energy: -112.740242 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -24.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -309.531506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.531506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.531506 (E_RNA) where: Base-Base interactions energy: -210.253 where: short stacking energy: -81.674 Base-Backbone interact. energy: -0.235 local terms energy: -99.043048 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -15.097 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: 4 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -120.887086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.887086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.887086 (E_RNA) where: Base-Base interactions energy: -34.298 where: short stacking energy: -32.210 Base-Backbone interact. energy: 2.132 local terms energy: -88.721136 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -1.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -600.623909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.623909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.623909 (E_RNA) where: Base-Base interactions energy: -433.276 where: short stacking energy: -169.696 Base-Backbone interact. energy: -0.001 local terms energy: -167.347111 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -31.824 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -25.607 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: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -596.605565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.605565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.605565 (E_RNA) where: Base-Base interactions energy: -421.868 where: short stacking energy: -159.156 Base-Backbone interact. energy: -0.002 local terms energy: -174.735028 where: bonds (distance) C4'-P energy: -34.480 bonds (distance) P-C4' energy: -30.925 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -50.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -589.615180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.615180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.615180 (E_RNA) where: Base-Base interactions energy: -426.541 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.000 local terms energy: -163.073995 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -45.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -582.130817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.130817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.130817 (E_RNA) where: Base-Base interactions energy: -430.570 where: short stacking energy: -164.266 Base-Backbone interact. energy: -0.042 local terms energy: -152.672564 where: bonds (distance) C4'-P energy: -18.477 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -22.185 tors. eta vs tors. theta energy: -50.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -580.785218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.785218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.785218 (E_RNA) where: Base-Base interactions energy: -426.712 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.000 local terms energy: -154.073127 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -523.983909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.983909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.983909 (E_RNA) where: Base-Base interactions energy: -379.033 where: short stacking energy: -141.014 Base-Backbone interact. energy: -1.463 local terms energy: -143.488437 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -487.889880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.889880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.889880 (E_RNA) where: Base-Base interactions energy: -349.176 where: short stacking energy: -126.715 Base-Backbone interact. energy: -0.704 local terms energy: -138.010219 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -357.827071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.827071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.827071 (E_RNA) where: Base-Base interactions energy: -243.450 where: short stacking energy: -97.856 Base-Backbone interact. energy: -0.413 local terms energy: -113.964983 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -28.719 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -300.062740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.062740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.062740 (E_RNA) where: Base-Base interactions energy: -194.106 where: short stacking energy: -84.178 Base-Backbone interact. energy: -0.623 local terms energy: -105.687762 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -16.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -126.083812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.083812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.083812 (E_RNA) where: Base-Base interactions energy: -56.319 where: short stacking energy: -38.929 Base-Backbone interact. energy: 1.103 local terms energy: -71.738506 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: 7.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -601.888211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.888211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.888211 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -165.988 Base-Backbone interact. energy: -0.001 local terms energy: -172.545376 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -52.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -598.476067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.476067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.476067 (E_RNA) where: Base-Base interactions energy: -440.592 where: short stacking energy: -168.177 Base-Backbone interact. energy: -0.000 local terms energy: -157.884136 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -49.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -589.788090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.788090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.788090 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -161.344 Base-Backbone interact. energy: -0.042 local terms energy: -163.507124 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -29.445 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -593.523742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.523742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.523742 (E_RNA) where: Base-Base interactions energy: -434.282 where: short stacking energy: -166.512 Base-Backbone interact. energy: -0.652 local terms energy: -158.589342 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -32.596 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -572.986371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.986371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.986371 (E_RNA) where: Base-Base interactions energy: -415.602 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.128 local terms energy: -157.255632 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -31.007 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -45.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -521.663790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.663790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.663790 (E_RNA) where: Base-Base interactions energy: -381.516 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.788 local terms energy: -139.359870 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -41.133 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: 406 Temperature: 1.200000 Total energy: -501.269353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.269353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.269353 (E_RNA) where: Base-Base interactions energy: -369.488 where: short stacking energy: -129.917 Base-Backbone interact. energy: -1.004 local terms energy: -130.777751 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -345.206785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.206785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.206785 (E_RNA) where: Base-Base interactions energy: -231.975 where: short stacking energy: -101.037 Base-Backbone interact. energy: -0.191 local terms energy: -113.040899 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -310.250943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.250943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.250943 (E_RNA) where: Base-Base interactions energy: -197.201 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.293 local terms energy: -112.756776 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -25.647 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -125.640740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.640740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.640740 (E_RNA) where: Base-Base interactions energy: -35.054 where: short stacking energy: -31.159 Base-Backbone interact. energy: -0.403 local terms energy: -90.183713 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -30.366 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: 1.257 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: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -592.423991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.423991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.423991 (E_RNA) where: Base-Base interactions energy: -426.245 where: short stacking energy: -162.495 Base-Backbone interact. energy: -0.263 local terms energy: -167.123912 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -597.277832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.277832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.277832 (E_RNA) where: Base-Base interactions energy: -440.978 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.005 local terms energy: -156.294958 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -24.656 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: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -597.498382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.498382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.498382 (E_RNA) where: Base-Base interactions energy: -436.334 where: short stacking energy: -163.100 Base-Backbone interact. energy: -0.042 local terms energy: -161.121727 where: bonds (distance) C4'-P energy: -16.872 bonds (distance) P-C4' energy: -31.298 flat angles C4'-P-C4' energy: -35.370 flat angles P-C4'-P energy: -25.663 tors. eta vs tors. theta energy: -51.919 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: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -586.390218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.390218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.390218 (E_RNA) where: Base-Base interactions energy: -433.416 where: short stacking energy: -162.524 Base-Backbone interact. energy: -0.001 local terms energy: -152.973433 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -560.072047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072047 (E_RNA) where: Base-Base interactions energy: -425.382 where: short stacking energy: -164.765 Base-Backbone interact. energy: -0.002 local terms energy: -134.688544 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -19.118 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -520.049752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.049752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.049752 (E_RNA) where: Base-Base interactions energy: -371.993 where: short stacking energy: -143.130 Base-Backbone interact. energy: -1.240 local terms energy: -146.816873 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -41.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -460.033533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.033533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.033533 (E_RNA) where: Base-Base interactions energy: -331.990 where: short stacking energy: -123.959 Base-Backbone interact. energy: -1.063 local terms energy: -126.980894 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -31.362 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: 8, replica: 3 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -324.396759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.396759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.396759 (E_RNA) where: Base-Base interactions energy: -209.042 where: short stacking energy: -97.288 Base-Backbone interact. energy: -0.577 local terms energy: -114.778322 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -26.998 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -20.548 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: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -306.241974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.241974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.241974 (E_RNA) where: Base-Base interactions energy: -208.405 where: short stacking energy: -93.832 Base-Backbone interact. energy: -0.108 local terms energy: -97.728574 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -136.717471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.717471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.717471 (E_RNA) where: Base-Base interactions energy: -52.512 where: short stacking energy: -52.512 Base-Backbone interact. energy: -0.041 local terms energy: -84.163825 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -7.229 tors. eta vs tors. theta energy: -6.253 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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -616.106093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.106093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.106093 (E_RNA) where: Base-Base interactions energy: -444.140 where: short stacking energy: -169.265 Base-Backbone interact. energy: -0.005 local terms energy: -172.831175 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -25.852 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: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -600.215187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.215187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.215187 (E_RNA) where: Base-Base interactions energy: -436.492 where: short stacking energy: -172.527 Base-Backbone interact. energy: -0.241 local terms energy: -163.482523 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -34.130 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -51.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -588.655622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.655622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.655622 (E_RNA) where: Base-Base interactions energy: -440.865 where: short stacking energy: -167.090 Base-Backbone interact. energy: -0.001 local terms energy: -147.789227 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -49.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -587.948668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.948668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.948668 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -165.719 Base-Backbone interact. energy: 0.018 local terms energy: -157.403855 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -52.055 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -561.202592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.202592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.202592 (E_RNA) where: Base-Base interactions energy: -416.189 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.001 local terms energy: -145.012929 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.576 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -524.300346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.300346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.300346 (E_RNA) where: Base-Base interactions energy: -391.835 where: short stacking energy: -148.653 Base-Backbone interact. energy: 2.035 local terms energy: -134.500235 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -26.667 tors. eta vs tors. theta energy: -38.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -458.420350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.420350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.420350 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -121.337 Base-Backbone interact. energy: -0.240 local terms energy: -130.256982 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -24.259 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: 408 Temperature: 1.250000 Total energy: -338.548946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.548946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.548946 (E_RNA) where: Base-Base interactions energy: -228.146 where: short stacking energy: -105.579 Base-Backbone interact. energy: -0.378 local terms energy: -110.123014 where: bonds (distance) C4'-P energy: -23.259 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -21.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -330.101845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.101845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.101845 (E_RNA) where: Base-Base interactions energy: -222.350 where: short stacking energy: -84.503 Base-Backbone interact. energy: -0.932 local terms energy: -106.819915 where: bonds (distance) C4'-P energy: -27.705 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -18.806 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: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -144.276549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.276549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.276549 (E_RNA) where: Base-Base interactions energy: -61.256 where: short stacking energy: -49.327 Base-Backbone interact. energy: -1.115 local terms energy: -82.576752 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: 2.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -608.713673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.713673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.713673 (E_RNA) where: Base-Base interactions energy: -442.501 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.001 local terms energy: -166.211620 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -35.302 flat angles P-C4'-P energy: -23.833 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: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -595.557991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.557991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.557991 (E_RNA) where: Base-Base interactions energy: -436.825 where: short stacking energy: -166.850 Base-Backbone interact. energy: -0.116 local terms energy: -158.616941 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -588.533243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.533243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.533243 (E_RNA) where: Base-Base interactions energy: -431.916 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.003 local terms energy: -157.920073 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -34.528 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -51.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -582.723397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.723397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.723397 (E_RNA) where: Base-Base interactions energy: -426.489 where: short stacking energy: -159.175 Base-Backbone interact. energy: -0.000 local terms energy: -156.234603 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -48.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -585.476992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.476992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.476992 (E_RNA) where: Base-Base interactions energy: -426.815 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.001 local terms energy: -158.920420 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -509.125563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.125563 (E_RNA) where: Base-Base interactions energy: -372.395 where: short stacking energy: -138.324 Base-Backbone interact. energy: -2.490 local terms energy: -134.240578 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -454.988436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.988436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.988436 (E_RNA) where: Base-Base interactions energy: -329.103 where: short stacking energy: -117.207 Base-Backbone interact. energy: 0.157 local terms energy: -126.042370 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -314.867619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.867619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.867619 (E_RNA) where: Base-Base interactions energy: -208.843 where: short stacking energy: -94.937 Base-Backbone interact. energy: -0.225 local terms energy: -109.929656 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -16.599 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -314.467089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.467089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.467089 (E_RNA) where: Base-Base interactions energy: -204.013 where: short stacking energy: -90.360 Base-Backbone interact. energy: -0.017 local terms energy: -110.437048 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -126.885463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.885463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.885463 (E_RNA) where: Base-Base interactions energy: -50.800 where: short stacking energy: -34.978 Base-Backbone interact. energy: 1.234 local terms energy: -77.319974 where: bonds (distance) C4'-P energy: -27.996 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: 2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -601.788701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.788701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788701 (E_RNA) where: Base-Base interactions energy: -428.126 where: short stacking energy: -169.885 Base-Backbone interact. energy: 0.355 local terms energy: -174.017677 where: bonds (distance) C4'-P energy: -32.683 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -34.887 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -51.296 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: 2, replica: 1 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -591.449677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.449677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.449677 (E_RNA) where: Base-Base interactions energy: -432.342 where: short stacking energy: -162.577 Base-Backbone interact. energy: -0.044 local terms energy: -159.064056 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -26.449 tors. eta vs tors. theta energy: -49.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -590.618003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.618003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618003 (E_RNA) where: Base-Base interactions energy: -427.400 where: short stacking energy: -158.576 Base-Backbone interact. energy: -0.000 local terms energy: -163.542673 where: bonds (distance) C4'-P energy: -28.767 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -580.379349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.379349 (E_RNA) where: Base-Base interactions energy: -423.101 where: short stacking energy: -155.574 Base-Backbone interact. energy: -0.002 local terms energy: -157.540585 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -22.090 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: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -573.366197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.366197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.366197 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -168.039 Base-Backbone interact. energy: -0.013 local terms energy: -149.687848 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -50.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -493.216779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.216779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.216779 (E_RNA) where: Base-Base interactions energy: -364.719 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.720 local terms energy: -127.777524 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -23.405 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -462.076151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.076151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.076151 (E_RNA) where: Base-Base interactions energy: -337.103 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.234 local terms energy: -124.738849 where: bonds (distance) C4'-P energy: -30.577 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -28.473 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: 5 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -329.403705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.403705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.403705 (E_RNA) where: Base-Base interactions energy: -237.621 where: short stacking energy: -106.910 Base-Backbone interact. energy: 0.825 local terms energy: -92.607404 where: bonds (distance) C4'-P energy: -5.022 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -20.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -380.026087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.026087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.026087 (E_RNA) where: Base-Base interactions energy: -265.108 where: short stacking energy: -105.530 Base-Backbone interact. energy: -0.100 local terms energy: -114.818620 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -132.444144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.444144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.444144 (E_RNA) where: Base-Base interactions energy: -49.225 where: short stacking energy: -30.430 Base-Backbone interact. energy: 0.385 local terms energy: -83.604563 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: 11.218 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: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -604.074013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.074013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.074013 (E_RNA) where: Base-Base interactions energy: -435.035 where: short stacking energy: -167.755 Base-Backbone interact. energy: -0.004 local terms energy: -169.482956 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -36.504 flat angles P-C4'-P energy: -26.355 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: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -597.796504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.796504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796504 (E_RNA) where: Base-Base interactions energy: -439.143 where: short stacking energy: -169.027 Base-Backbone interact. energy: -0.173 local terms energy: -158.480639 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -31.096 flat angles P-C4'-P energy: -24.309 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -586.888291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.888291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.888291 (E_RNA) where: Base-Base interactions energy: -424.013 where: short stacking energy: -157.918 Base-Backbone interact. energy: -0.003 local terms energy: -165.300210 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -49.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.429 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -583.947999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.947999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.947999 (E_RNA) where: Base-Base interactions energy: -425.916 where: short stacking energy: -159.429 Base-Backbone interact. energy: 0.652 local terms energy: -158.684533 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.767 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -576.524438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.524438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524438 (E_RNA) where: Base-Base interactions energy: -415.742 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.045 local terms energy: -160.737621 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -25.283 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -468.586215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.586215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.586215 (E_RNA) where: Base-Base interactions energy: -340.451 where: short stacking energy: -126.667 Base-Backbone interact. energy: -1.183 local terms energy: -126.952332 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.407 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -32.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -501.324175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.324175 (E_RNA) where: Base-Base interactions energy: -360.341 where: short stacking energy: -134.858 Base-Backbone interact. energy: -1.301 local terms energy: -139.681698 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.945 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -391.195485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.195485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.195485 (E_RNA) where: Base-Base interactions energy: -266.984 where: short stacking energy: -100.029 Base-Backbone interact. energy: -0.902 local terms energy: -123.309898 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -25.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -333.697116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.697116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.697116 (E_RNA) where: Base-Base interactions energy: -227.272 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.184 local terms energy: -106.240609 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -22.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -129.666464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.666464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.666464 (E_RNA) where: Base-Base interactions energy: -45.137 where: short stacking energy: -31.645 Base-Backbone interact. energy: -0.223 local terms energy: -84.306007 where: bonds (distance) C4'-P energy: -27.753 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -2.228 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: 1 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -592.815022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.815022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.815022 (E_RNA) where: Base-Base interactions energy: -427.377 where: short stacking energy: -163.384 Base-Backbone interact. energy: -0.000 local terms energy: -165.437599 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -50.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -607.444819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.444819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.444819 (E_RNA) where: Base-Base interactions energy: -440.656 where: short stacking energy: -166.049 Base-Backbone interact. energy: -0.122 local terms energy: -167.025008 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -33.510 flat angles P-C4'-P energy: -21.843 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: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -581.523666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.523666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.523666 (E_RNA) where: Base-Base interactions energy: -428.234 where: short stacking energy: -160.437 Base-Backbone interact. energy: -0.002 local terms energy: -157.154394 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -51.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -586.157035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.157035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.157035 (E_RNA) where: Base-Base interactions energy: -424.919 where: short stacking energy: -160.692 Base-Backbone interact. energy: 0.774 local terms energy: -162.011857 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -51.854 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: 7 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -583.157448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.157448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.157448 (E_RNA) where: Base-Base interactions energy: -420.056 where: short stacking energy: -164.762 Base-Backbone interact. energy: -0.053 local terms energy: -163.048240 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -25.759 tors. eta vs tors. theta energy: -49.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -454.574890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.574890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.574890 (E_RNA) where: Base-Base interactions energy: -335.188 where: short stacking energy: -129.819 Base-Backbone interact. energy: 2.268 local terms energy: -125.333149 where: bonds (distance) C4'-P energy: -18.730 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -31.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.678 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -502.865202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.865202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.865202 (E_RNA) where: Base-Base interactions energy: -363.786 where: short stacking energy: -139.579 Base-Backbone interact. energy: -0.621 local terms energy: -138.457547 where: bonds (distance) C4'-P energy: -29.306 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -389.223949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.223949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.223949 (E_RNA) where: Base-Base interactions energy: -270.686 where: short stacking energy: -109.000 Base-Backbone interact. energy: -0.308 local terms energy: -118.229935 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -371.602334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.602334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.602334 (E_RNA) where: Base-Base interactions energy: -243.811 where: short stacking energy: -116.910 Base-Backbone interact. energy: -0.377 local terms energy: -127.414211 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -30.779 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -120.516604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.516604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.516604 (E_RNA) where: Base-Base interactions energy: -33.256 where: short stacking energy: -32.951 Base-Backbone interact. energy: -1.292 local terms energy: -85.968226 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -8.605 tors. eta vs tors. theta energy: 1.847 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: 1, replica: 1 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -607.609171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.609171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.609171 (E_RNA) where: Base-Base interactions energy: -447.334 where: short stacking energy: -170.900 Base-Backbone interact. energy: -0.001 local terms energy: -160.273486 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -31.285 flat angles P-C4'-P energy: -26.125 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -585.861653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.861653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.861653 (E_RNA) where: Base-Base interactions energy: -427.524 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.043 local terms energy: -158.294377 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -596.047217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.047217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.047217 (E_RNA) where: Base-Base interactions energy: -433.819 where: short stacking energy: -165.618 Base-Backbone interact. energy: -0.000 local terms energy: -162.227726 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -52.556 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: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -585.764695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.764695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.764695 (E_RNA) where: Base-Base interactions energy: -430.889 where: short stacking energy: -168.222 Base-Backbone interact. energy: -0.001 local terms energy: -155.019676 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -51.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -571.641934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.641934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.641934 (E_RNA) where: Base-Base interactions energy: -421.434 where: short stacking energy: -162.285 Base-Backbone interact. energy: -0.167 local terms energy: -150.478885 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -505.039807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.039807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.039807 (E_RNA) where: Base-Base interactions energy: -359.116 where: short stacking energy: -137.136 Base-Backbone interact. energy: 0.117 local terms energy: -146.040748 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -461.983132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.983132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.983132 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -128.652 Base-Backbone interact. energy: -0.117 local terms energy: -129.946937 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -364.345970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.345970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.345970 (E_RNA) where: Base-Base interactions energy: -255.784 where: short stacking energy: -107.717 Base-Backbone interact. energy: -0.229 local terms energy: -108.333117 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -4.178 tors. eta vs tors. theta energy: -24.656 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: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -378.120266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.120266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.120266 (E_RNA) where: Base-Base interactions energy: -267.261 where: short stacking energy: -98.634 Base-Backbone interact. energy: -0.286 local terms energy: -110.573263 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -180.303443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.303443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.303443 (E_RNA) where: Base-Base interactions energy: -94.071 where: short stacking energy: -56.840 Base-Backbone interact. energy: -0.357 local terms energy: -85.876156 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -21.525 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: 0.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -598.836173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.836173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.836173 (E_RNA) where: Base-Base interactions energy: -436.772 where: short stacking energy: -161.085 Base-Backbone interact. energy: -0.003 local terms energy: -162.144354 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -48.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -596.481446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.481446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.481446 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.000 local terms energy: -154.868015 where: bonds (distance) C4'-P energy: -22.307 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -33.364 flat angles P-C4'-P energy: -26.189 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -597.841492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.841492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.841492 (E_RNA) where: Base-Base interactions energy: -432.331 where: short stacking energy: -169.810 Base-Backbone interact. energy: -0.000 local terms energy: -165.509747 where: bonds (distance) C4'-P energy: -29.893 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -27.909 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: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -577.073195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.073195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.073195 (E_RNA) where: Base-Base interactions energy: -422.305 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.001 local terms energy: -155.265862 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -47.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -583.092888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.092888 (E_RNA) where: Base-Base interactions energy: -428.060 where: short stacking energy: -165.515 Base-Backbone interact. energy: -0.003 local terms energy: -155.052604 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -33.860 flat angles P-C4'-P energy: -21.213 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: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -491.182871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.182871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.182871 (E_RNA) where: Base-Base interactions energy: -354.416 where: short stacking energy: -128.998 Base-Backbone interact. energy: -1.654 local terms energy: -135.112879 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -35.670 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: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -454.251698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.251698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.251698 (E_RNA) where: Base-Base interactions energy: -326.604 where: short stacking energy: -120.719 Base-Backbone interact. energy: -0.890 local terms energy: -126.757265 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -35.332 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: 8, replica: 5 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -326.578000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.578000 (E_RNA) where: Base-Base interactions energy: -223.403 where: short stacking energy: -98.005 Base-Backbone interact. energy: -0.483 local terms energy: -102.692441 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -381.208376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.208376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.208376 (E_RNA) where: Base-Base interactions energy: -265.812 where: short stacking energy: -109.720 Base-Backbone interact. energy: -0.343 local terms energy: -115.053148 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -26.169 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: 414 Temperature: 1.350000 Total energy: -140.481513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.481513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.481513 (E_RNA) where: Base-Base interactions energy: -47.181 where: short stacking energy: -47.174 Base-Backbone interact. energy: -0.267 local terms energy: -93.032962 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -4.476 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: 1, replica: 10 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -606.821286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.821286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.821286 (E_RNA) where: Base-Base interactions energy: -443.118 where: short stacking energy: -169.548 Base-Backbone interact. energy: -0.001 local terms energy: -164.747437 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -602.713249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.713249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.713249 (E_RNA) where: Base-Base interactions energy: -442.395 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.240 local terms energy: -160.078577 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -26.850 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -590.635563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.635563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.635563 (E_RNA) where: Base-Base interactions energy: -436.341 where: short stacking energy: -167.720 Base-Backbone interact. energy: -0.002 local terms energy: -154.292571 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -31.140 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -50.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -584.731875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.731875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.731875 (E_RNA) where: Base-Base interactions energy: -415.239 where: short stacking energy: -163.231 Base-Backbone interact. energy: -0.575 local terms energy: -168.917923 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -34.524 flat angles P-C4'-P energy: -26.695 tors. eta vs tors. theta energy: -52.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -572.094748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.094748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.094748 (E_RNA) where: Base-Base interactions energy: -422.166 where: short stacking energy: -158.386 Base-Backbone interact. energy: -0.133 local terms energy: -149.795596 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -46.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -501.663479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.663479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.663479 (E_RNA) where: Base-Base interactions energy: -365.325 where: short stacking energy: -143.988 Base-Backbone interact. energy: 0.440 local terms energy: -136.777946 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -38.598 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: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -461.865852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.865852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.865852 (E_RNA) where: Base-Base interactions energy: -340.293 where: short stacking energy: -129.487 Base-Backbone interact. energy: 0.774 local terms energy: -122.346447 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -399.497720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.497720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.497720 (E_RNA) where: Base-Base interactions energy: -275.841 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.117 local terms energy: -123.540032 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -30.211 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: 9, replica: 5 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -290.913296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.913296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.913296 (E_RNA) where: Base-Base interactions energy: -195.473 where: short stacking energy: -81.551 Base-Backbone interact. energy: -0.191 local terms energy: -95.249310 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -13.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -130.944371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.944371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.944371 (E_RNA) where: Base-Base interactions energy: -43.724 where: short stacking energy: -37.633 Base-Backbone interact. energy: 2.374 local terms energy: -89.594302 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -2.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -601.677242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.677242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.677242 (E_RNA) where: Base-Base interactions energy: -438.502 where: short stacking energy: -168.986 Base-Backbone interact. energy: -0.001 local terms energy: -163.174725 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -52.240 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: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -601.232077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.232077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.232077 (E_RNA) where: Base-Base interactions energy: -435.475 where: short stacking energy: -162.701 Base-Backbone interact. energy: -0.001 local terms energy: -165.756467 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -32.941 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -49.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -595.390905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.390905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.390905 (E_RNA) where: Base-Base interactions energy: -436.940 where: short stacking energy: -167.278 Base-Backbone interact. energy: -0.000 local terms energy: -158.450909 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -19.841 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -27.690 tors. eta vs tors. theta energy: -51.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -588.670155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.670155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.670155 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -160.997 Base-Backbone interact. energy: -0.000 local terms energy: -161.927834 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.866 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: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -570.631031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.631031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.631031 (E_RNA) where: Base-Base interactions energy: -422.139 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.001 local terms energy: -148.893215 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -49.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -510.610623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.610623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.610623 (E_RNA) where: Base-Base interactions energy: -372.901 where: short stacking energy: -143.239 Base-Backbone interact. energy: -1.132 local terms energy: -136.577586 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -40.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -438.243511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.243511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.243511 (E_RNA) where: Base-Base interactions energy: -302.572 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.754 local terms energy: -134.917470 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -32.178 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -29.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -420.780826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.780826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.780826 (E_RNA) where: Base-Base interactions energy: -302.654 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.039 local terms energy: -118.087814 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -28.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -317.477819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.477819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.477819 (E_RNA) where: Base-Base interactions energy: -197.289 where: short stacking energy: -92.997 Base-Backbone interact. energy: -0.503 local terms energy: -119.685902 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -18.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -141.777285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.777285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.777285 (E_RNA) where: Base-Base interactions energy: -57.350 where: short stacking energy: -51.440 Base-Backbone interact. energy: 1.014 local terms energy: -85.441540 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -14.784 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -6.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -600.454424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.454424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.454424 (E_RNA) where: Base-Base interactions energy: -441.194 where: short stacking energy: -167.047 Base-Backbone interact. energy: -0.041 local terms energy: -159.219835 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -50.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -595.015645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.015645 (E_RNA) where: Base-Base interactions energy: -434.842 where: short stacking energy: -164.201 Base-Backbone interact. energy: -0.283 local terms energy: -159.890825 where: bonds (distance) C4'-P energy: -24.621 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -32.467 flat angles P-C4'-P energy: -27.579 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: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -584.263819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.263819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.263819 (E_RNA) where: Base-Base interactions energy: -427.037 where: short stacking energy: -161.083 Base-Backbone interact. energy: -0.000 local terms energy: -157.226562 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -579.279723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.279723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.279723 (E_RNA) where: Base-Base interactions energy: -424.298 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.008 local terms energy: -154.973508 where: bonds (distance) C4'-P energy: -27.716 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -46.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -572.347018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.347018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.347018 (E_RNA) where: Base-Base interactions energy: -413.876 where: short stacking energy: -159.039 Base-Backbone interact. energy: -0.575 local terms energy: -157.895862 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -24.645 tors. eta vs tors. theta energy: -49.692 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -508.905956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.905956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.905956 (E_RNA) where: Base-Base interactions energy: -366.783 where: short stacking energy: -130.267 Base-Backbone interact. energy: 1.061 local terms energy: -143.183458 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -30.692 flat angles C4'-P-C4' energy: -25.839 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -447.784418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.784418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.784418 (E_RNA) where: Base-Base interactions energy: -332.865 where: short stacking energy: -122.134 Base-Backbone interact. energy: -0.849 local terms energy: -114.070289 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -30.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -431.158671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.158671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.158671 (E_RNA) where: Base-Base interactions energy: -316.883 where: short stacking energy: -119.483 Base-Backbone interact. energy: -0.314 local terms energy: -113.961655 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -302.922414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.922414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.922414 (E_RNA) where: Base-Base interactions energy: -211.008 where: short stacking energy: -91.872 Base-Backbone interact. energy: 0.040 local terms energy: -91.954930 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -126.058352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.058352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.058352 (E_RNA) where: Base-Base interactions energy: -44.289 where: short stacking energy: -32.891 Base-Backbone interact. energy: -0.203 local terms energy: -81.566252 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -32.616 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: 3.083 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: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -604.611495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.611495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.611495 (E_RNA) where: Base-Base interactions energy: -440.019 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.000 local terms energy: -164.592097 where: bonds (distance) C4'-P energy: -26.175 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -598.866516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.866516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.866516 (E_RNA) where: Base-Base interactions energy: -440.320 where: short stacking energy: -169.074 Base-Backbone interact. energy: -0.001 local terms energy: -158.833734 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.574 tors. eta vs tors. theta energy: -48.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -593.474330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.474330 (E_RNA) where: Base-Base interactions energy: -426.653 where: short stacking energy: -159.200 Base-Backbone interact. energy: -0.123 local terms energy: -166.787244 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -50.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -584.756741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.756741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.756741 (E_RNA) where: Base-Base interactions energy: -428.613 where: short stacking energy: -158.951 Base-Backbone interact. energy: -0.290 local terms energy: -155.853523 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -48.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -578.314261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.314261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.314261 (E_RNA) where: Base-Base interactions energy: -418.149 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.013 local terms energy: -160.152582 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -519.950363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.950363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.950363 (E_RNA) where: Base-Base interactions energy: -376.007 where: short stacking energy: -137.552 Base-Backbone interact. energy: -1.733 local terms energy: -142.210384 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -28.031 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -38.972 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -481.260205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.260205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.260205 (E_RNA) where: Base-Base interactions energy: -355.933 where: short stacking energy: -141.383 Base-Backbone interact. energy: -0.299 local terms energy: -125.027993 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -37.062 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: 8, replica: 9 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -463.028372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.028372 (E_RNA) where: Base-Base interactions energy: -331.486 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.355 local terms energy: -131.186653 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -34.716 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: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -309.766432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.766432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.766432 (E_RNA) where: Base-Base interactions energy: -196.434 where: short stacking energy: -83.196 Base-Backbone interact. energy: -0.702 local terms energy: -112.631141 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -29.210 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -120.783562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.783562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.783562 (E_RNA) where: Base-Base interactions energy: -48.539 where: short stacking energy: -41.692 Base-Backbone interact. energy: -0.217 local terms energy: -72.027042 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: 6.068 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: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -604.752302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.752302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.752302 (E_RNA) where: Base-Base interactions energy: -440.658 where: short stacking energy: -164.782 Base-Backbone interact. energy: -0.000 local terms energy: -164.094390 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -49.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -610.414071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.414071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.414071 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.004 local terms energy: -170.196564 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -27.042 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -588.640791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.640791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640791 (E_RNA) where: Base-Base interactions energy: -421.159 where: short stacking energy: -158.374 Base-Backbone interact. energy: -0.041 local terms energy: -167.441161 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -597.309226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.309226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.309226 (E_RNA) where: Base-Base interactions energy: -430.212 where: short stacking energy: -161.394 Base-Backbone interact. energy: -0.215 local terms energy: -166.882482 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -27.205 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: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -572.666022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.666022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.666022 (E_RNA) where: Base-Base interactions energy: -423.855 where: short stacking energy: -161.101 Base-Backbone interact. energy: -0.004 local terms energy: -148.807036 where: bonds (distance) C4'-P energy: -20.543 bonds (distance) P-C4' energy: -27.723 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -23.341 tors. eta vs tors. theta energy: -48.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -517.361767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.361767 (E_RNA) where: Base-Base interactions energy: -387.233 where: short stacking energy: -141.136 Base-Backbone interact. energy: -1.210 local terms energy: -128.919028 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -29.431 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -38.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -455.952418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.952418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.952418 (E_RNA) where: Base-Base interactions energy: -329.343 where: short stacking energy: -125.774 Base-Backbone interact. energy: -0.281 local terms energy: -126.328343 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -30.180 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: 8, replica: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -472.907245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.907245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.907245 (E_RNA) where: Base-Base interactions energy: -349.587 where: short stacking energy: -130.338 Base-Backbone interact. energy: -0.644 local terms energy: -122.676689 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -33.619 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: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -347.775626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.775626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.775626 (E_RNA) where: Base-Base interactions energy: -231.320 where: short stacking energy: -93.386 Base-Backbone interact. energy: 0.067 local terms energy: -116.522409 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -21.155 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: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -140.103217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.103217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.103217 (E_RNA) where: Base-Base interactions energy: -57.427 where: short stacking energy: -49.140 Base-Backbone interact. energy: 0.736 local terms energy: -83.412618 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: 1.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -604.901504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.901504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.901504 (E_RNA) where: Base-Base interactions energy: -436.050 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.000 local terms energy: -168.850781 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -28.401 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -25.320 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: 2 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -594.123847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.123847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.123847 (E_RNA) where: Base-Base interactions energy: -437.522 where: short stacking energy: -164.205 Base-Backbone interact. energy: -0.006 local terms energy: -156.749376 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -51.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -589.385343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.385343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.385343 (E_RNA) where: Base-Base interactions energy: -430.993 where: short stacking energy: -167.518 Base-Backbone interact. energy: -0.041 local terms energy: -158.935489 where: bonds (distance) C4'-P energy: -30.148 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -583.752698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.752698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.752698 (E_RNA) where: Base-Base interactions energy: -419.938 where: short stacking energy: -161.201 Base-Backbone interact. energy: -0.000 local terms energy: -163.814799 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -550.007788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.007788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.007788 (E_RNA) where: Base-Base interactions energy: -405.373 where: short stacking energy: -143.518 Base-Backbone interact. energy: -1.676 local terms energy: -142.957989 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -40.731 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: 6, replica: 1 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -570.435529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.435529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.435529 (E_RNA) where: Base-Base interactions energy: -421.641 where: short stacking energy: -152.120 Base-Backbone interact. energy: -0.003 local terms energy: -148.791350 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -24.604 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -480.614745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.614745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.614745 (E_RNA) where: Base-Base interactions energy: -350.420 where: short stacking energy: -130.417 Base-Backbone interact. energy: -0.400 local terms energy: -129.794038 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -24.832 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -429.915917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.915917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.915917 (E_RNA) where: Base-Base interactions energy: -310.806 where: short stacking energy: -111.142 Base-Backbone interact. energy: 1.262 local terms energy: -120.371862 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -31.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -346.948340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.948340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.948340 (E_RNA) where: Base-Base interactions energy: -236.488 where: short stacking energy: -96.710 Base-Backbone interact. energy: -0.313 local terms energy: -110.147742 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -20.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -126.904335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.904335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.904335 (E_RNA) where: Base-Base interactions energy: -37.120 where: short stacking energy: -36.612 Base-Backbone interact. energy: -0.215 local terms energy: -90.970409 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -12.252 tors. eta vs tors. theta energy: 0.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -609.451813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.451813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.451813 (E_RNA) where: Base-Base interactions energy: -438.862 where: short stacking energy: -169.015 Base-Backbone interact. energy: -0.002 local terms energy: -170.588235 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -590.967379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.967379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.967379 (E_RNA) where: Base-Base interactions energy: -427.721 where: short stacking energy: -167.026 Base-Backbone interact. energy: -0.239 local terms energy: -163.255545 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -594.803163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.803163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.803163 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -163.268 Base-Backbone interact. energy: -0.003 local terms energy: -162.077211 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -588.260366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.260366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.260366 (E_RNA) where: Base-Base interactions energy: -425.788 where: short stacking energy: -163.183 Base-Backbone interact. energy: -0.074 local terms energy: -163.461791 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -27.065 tors. eta vs tors. theta energy: -50.111 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: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -533.400201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.400201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.400201 (E_RNA) where: Base-Base interactions energy: -387.108 where: short stacking energy: -136.728 Base-Backbone interact. energy: 1.359 local terms energy: -147.651201 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -572.069208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.069208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.069208 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -158.517 Base-Backbone interact. energy: -0.001 local terms energy: -160.920838 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -31.423 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -22.471 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: 7, replica: 9 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -483.313390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.313390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.313390 (E_RNA) where: Base-Base interactions energy: -345.477 where: short stacking energy: -128.217 Base-Backbone interact. energy: 0.412 local terms energy: -138.248720 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -34.485 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: 421 Temperature: 1.250000 Total energy: -432.323955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.323955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.323955 (E_RNA) where: Base-Base interactions energy: -296.340 where: short stacking energy: -111.950 Base-Backbone interact. energy: -0.860 local terms energy: -135.123606 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -29.111 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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -343.944649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.944649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.944649 (E_RNA) where: Base-Base interactions energy: -248.087 where: short stacking energy: -101.266 Base-Backbone interact. energy: 0.439 local terms energy: -96.297428 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -18.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -150.442008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.442008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.442008 (E_RNA) where: Base-Base interactions energy: -54.606 where: short stacking energy: -40.735 Base-Backbone interact. energy: -0.604 local terms energy: -95.232314 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -605.136606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.136606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.136606 (E_RNA) where: Base-Base interactions energy: -436.489 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.001 local terms energy: -168.991953 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -597.384315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.384315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.384315 (E_RNA) where: Base-Base interactions energy: -440.537 where: short stacking energy: -170.139 Base-Backbone interact. energy: -0.002 local terms energy: -157.064202 where: bonds (distance) C4'-P energy: -29.501 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -590.553536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.553536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.553536 (E_RNA) where: Base-Base interactions energy: -433.781 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.004 local terms energy: -156.768763 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -583.126808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.126808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126808 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -160.866 Base-Backbone interact. energy: -0.006 local terms energy: -157.772138 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -48.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -576.619284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.619284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.619284 (E_RNA) where: Base-Base interactions energy: -412.332 where: short stacking energy: -154.921 Base-Backbone interact. energy: -0.001 local terms energy: -164.286041 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -33.593 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -49.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -536.718751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718751 (E_RNA) where: Base-Base interactions energy: -402.879 where: short stacking energy: -147.914 Base-Backbone interact. energy: -1.294 local terms energy: -132.546117 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -35.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -485.678422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.678422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.678422 (E_RNA) where: Base-Base interactions energy: -364.640 where: short stacking energy: -136.384 Base-Backbone interact. energy: -1.502 local terms energy: -119.536165 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -398.535635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.535635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.535635 (E_RNA) where: Base-Base interactions energy: -281.887 where: short stacking energy: -115.785 Base-Backbone interact. energy: 3.171 local terms energy: -119.818793 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -27.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -367.517603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.517603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.517603 (E_RNA) where: Base-Base interactions energy: -242.221 where: short stacking energy: -109.778 Base-Backbone interact. energy: -0.285 local terms energy: -125.011986 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: -32.888 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: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -158.853425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.853425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.853425 (E_RNA) where: Base-Base interactions energy: -78.115 where: short stacking energy: -41.112 Base-Backbone interact. energy: -1.111 local terms energy: -79.628147 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -16.785 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: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -602.245518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.245518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.245518 (E_RNA) where: Base-Base interactions energy: -432.280 where: short stacking energy: -163.118 Base-Backbone interact. energy: -0.000 local terms energy: -169.964716 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -25.615 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -599.724556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.724556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.724556 (E_RNA) where: Base-Base interactions energy: -440.665 where: short stacking energy: -170.219 Base-Backbone interact. energy: -0.292 local terms energy: -158.788016 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -595.794918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.794918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.794918 (E_RNA) where: Base-Base interactions energy: -436.025 where: short stacking energy: -166.084 Base-Backbone interact. energy: -0.000 local terms energy: -160.147697 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -585.893576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.893576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.893576 (E_RNA) where: Base-Base interactions energy: -419.382 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.003 local terms energy: -166.508443 where: bonds (distance) C4'-P energy: -29.382 bonds (distance) P-C4' energy: -30.416 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -48.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -580.638938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.638938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.638938 (E_RNA) where: Base-Base interactions energy: -424.983 where: short stacking energy: -159.129 Base-Backbone interact. energy: -0.017 local terms energy: -155.771844 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -48.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -531.073433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.073433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073433 (E_RNA) where: Base-Base interactions energy: -400.374 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.824 local terms energy: -129.875796 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -38.462 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: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -489.519084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.519084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.519084 (E_RNA) where: Base-Base interactions energy: -361.950 where: short stacking energy: -132.028 Base-Backbone interact. energy: -1.009 local terms energy: -126.560187 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -38.088 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: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -376.898990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.898990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.898990 (E_RNA) where: Base-Base interactions energy: -246.342 where: short stacking energy: -90.601 Base-Backbone interact. energy: -0.553 local terms energy: -130.003959 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -22.521 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: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -301.778364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.778364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.778364 (E_RNA) where: Base-Base interactions energy: -179.433 where: short stacking energy: -81.022 Base-Backbone interact. energy: 0.039 local terms energy: -122.385079 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -21.667 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: 423 Temperature: 1.350000 Total energy: -181.672189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.672189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.672189 (E_RNA) where: Base-Base interactions energy: -100.658 where: short stacking energy: -46.682 Base-Backbone interact. energy: -1.078 local terms energy: -79.936009 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -597.485094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.485094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.485094 (E_RNA) where: Base-Base interactions energy: -438.329 where: short stacking energy: -166.659 Base-Backbone interact. energy: -0.000 local terms energy: -159.155586 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -32.041 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -47.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -606.986895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.986895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.986895 (E_RNA) where: Base-Base interactions energy: -431.254 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.000 local terms energy: -175.732524 where: bonds (distance) C4'-P energy: -32.022 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -36.811 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -51.590 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: 3, replica: 1 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -598.761924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.761924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.761924 (E_RNA) where: Base-Base interactions energy: -433.522 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.000 local terms energy: -165.239580 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -26.393 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: 4, replica: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -582.350058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.350058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350058 (E_RNA) where: Base-Base interactions energy: -429.048 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.000 local terms energy: -153.594492 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -34.924 flat angles P-C4'-P energy: -23.878 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: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -567.507831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.507831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.507831 (E_RNA) where: Base-Base interactions energy: -416.763 where: short stacking energy: -162.731 Base-Backbone interact. energy: -0.457 local terms energy: -151.133171 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -22.306 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: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -525.919693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.919693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.919693 (E_RNA) where: Base-Base interactions energy: -391.418 where: short stacking energy: -145.446 Base-Backbone interact. energy: 0.370 local terms energy: -134.871152 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -21.841 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -487.313853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.313853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.313853 (E_RNA) where: Base-Base interactions energy: -352.666 where: short stacking energy: -129.715 Base-Backbone interact. energy: -1.603 local terms energy: -133.044132 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -31.964 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: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -406.251525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.251525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.251525 (E_RNA) where: Base-Base interactions energy: -292.757 where: short stacking energy: -113.554 Base-Backbone interact. energy: -0.406 local terms energy: -113.088485 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -311.927125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.927125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.927125 (E_RNA) where: Base-Base interactions energy: -201.844 where: short stacking energy: -82.763 Base-Backbone interact. energy: 1.404 local terms energy: -111.487297 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -164.225760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.225760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.225760 (E_RNA) where: Base-Base interactions energy: -83.672 where: short stacking energy: -48.042 Base-Backbone interact. energy: 0.442 local terms energy: -81.427852 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -605.794743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.794743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.794743 (E_RNA) where: Base-Base interactions energy: -442.692 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.001 local terms energy: -163.101664 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -28.458 flat angles C4'-P-C4' energy: -28.700 flat angles P-C4'-P energy: -26.849 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: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -603.992691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.992691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.992691 (E_RNA) where: Base-Base interactions energy: -433.780 where: short stacking energy: -166.563 Base-Backbone interact. energy: -0.006 local terms energy: -170.206675 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -26.037 tors. eta vs tors. theta energy: -50.133 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: 425 Temperature: 1.000000 Total energy: -591.764258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.764258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.764258 (E_RNA) where: Base-Base interactions energy: -432.515 where: short stacking energy: -166.876 Base-Backbone interact. energy: -0.001 local terms energy: -159.248335 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.067 flat angles P-C4'-P energy: -22.983 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: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -576.222967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.222967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.222967 (E_RNA) where: Base-Base interactions energy: -427.819 where: short stacking energy: -166.783 Base-Backbone interact. energy: -0.295 local terms energy: -149.735407 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -27.790 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -575.721009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.721009 (E_RNA) where: Base-Base interactions energy: -427.253 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.007 local terms energy: -148.525512 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -32.317 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -47.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -532.928769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.928769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.928769 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -145.621 Base-Backbone interact. energy: 0.746 local terms energy: -136.225471 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -495.128483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.128483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.128483 (E_RNA) where: Base-Base interactions energy: -363.175 where: short stacking energy: -136.081 Base-Backbone interact. energy: -0.594 local terms energy: -131.359302 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -32.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -387.478756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.478756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.478756 (E_RNA) where: Base-Base interactions energy: -285.978 where: short stacking energy: -104.420 Base-Backbone interact. energy: 1.222 local terms energy: -102.722253 where: bonds (distance) C4'-P energy: -14.437 bonds (distance) P-C4' energy: -17.825 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -21.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -325.100564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.100564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.100564 (E_RNA) where: Base-Base interactions energy: -205.087 where: short stacking energy: -95.323 Base-Backbone interact. energy: -0.034 local terms energy: -119.979752 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -122.785509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.785509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.785509 (E_RNA) where: Base-Base interactions energy: -51.324 where: short stacking energy: -38.252 Base-Backbone interact. energy: -0.315 local terms energy: -71.145831 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -3.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -600.445984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.445984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.445984 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -163.294 Base-Backbone interact. energy: -0.041 local terms energy: -163.229244 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -48.989 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: 426 Temperature: 0.950000 Total energy: -600.994215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.994215 (E_RNA) where: Base-Base interactions energy: -436.484 where: short stacking energy: -168.155 Base-Backbone interact. energy: -0.001 local terms energy: -164.509413 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -594.511100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.511100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.511100 (E_RNA) where: Base-Base interactions energy: -427.795 where: short stacking energy: -159.994 Base-Backbone interact. energy: -0.000 local terms energy: -166.715794 where: bonds (distance) C4'-P energy: -27.646 bonds (distance) P-C4' energy: -30.682 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -51.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -580.582836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.582836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.582836 (E_RNA) where: Base-Base interactions energy: -428.522 where: short stacking energy: -165.480 Base-Backbone interact. energy: -0.003 local terms energy: -153.539509 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -30.365 flat angles P-C4'-P energy: -22.408 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: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -578.469648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.469648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.469648 (E_RNA) where: Base-Base interactions energy: -416.820 where: short stacking energy: -160.382 Base-Backbone interact. energy: -0.012 local terms energy: -161.638077 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -28.903 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -19.731 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -515.662634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.662634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.662634 (E_RNA) where: Base-Base interactions energy: -365.585 where: short stacking energy: -144.286 Base-Backbone interact. energy: -0.311 local terms energy: -149.766767 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -29.367 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -37.875 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: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -508.757108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.757108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.757108 (E_RNA) where: Base-Base interactions energy: -365.544 where: short stacking energy: -136.024 Base-Backbone interact. energy: -1.896 local terms energy: -141.317268 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -31.966 flat angles P-C4'-P energy: -17.554 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: 8, replica: 3 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -375.467854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.467854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.467854 (E_RNA) where: Base-Base interactions energy: -264.678 where: short stacking energy: -105.406 Base-Backbone interact. energy: -1.627 local terms energy: -109.163343 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -23.340 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: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -316.760438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.760438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.760438 (E_RNA) where: Base-Base interactions energy: -213.064 where: short stacking energy: -88.422 Base-Backbone interact. energy: -0.683 local terms energy: -103.013179 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -19.283 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: 4 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -128.074477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.074477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.074477 (E_RNA) where: Base-Base interactions energy: -63.514 where: short stacking energy: -40.186 Base-Backbone interact. energy: 0.624 local terms energy: -65.184167 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -9.990 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: -6.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -602.966476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.966476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.966476 (E_RNA) where: Base-Base interactions energy: -443.934 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.001 local terms energy: -159.686589 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -36.275 flat angles P-C4'-P energy: -24.963 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: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -605.894321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.894321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.894321 (E_RNA) where: Base-Base interactions energy: -437.687 where: short stacking energy: -167.037 Base-Backbone interact. energy: -0.001 local terms energy: -168.205608 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -593.828301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.828301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.828301 (E_RNA) where: Base-Base interactions energy: -438.820 where: short stacking energy: -169.019 Base-Backbone interact. energy: -0.003 local terms energy: -155.005863 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -26.944 tors. eta vs tors. theta energy: -50.008 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: 2 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -588.781160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.781160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.781160 (E_RNA) where: Base-Base interactions energy: -424.256 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.002 local terms energy: -164.523435 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -50.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -571.284623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.284623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.284623 (E_RNA) where: Base-Base interactions energy: -424.568 where: short stacking energy: -164.004 Base-Backbone interact. energy: 2.475 local terms energy: -149.372670 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -19.230 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: 0.182 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -502.577211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.577211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.577211 (E_RNA) where: Base-Base interactions energy: -362.499 where: short stacking energy: -130.856 Base-Backbone interact. energy: 2.793 local terms energy: -142.870554 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -517.601730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.601730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.601730 (E_RNA) where: Base-Base interactions energy: -382.936 where: short stacking energy: -138.925 Base-Backbone interact. energy: -1.625 local terms energy: -133.040041 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -30.018 flat angles P-C4'-P energy: -22.683 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -379.578781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.578781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.578781 (E_RNA) where: Base-Base interactions energy: -261.111 where: short stacking energy: -106.839 Base-Backbone interact. energy: -0.268 local terms energy: -118.200194 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -323.528581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.528581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.528581 (E_RNA) where: Base-Base interactions energy: -207.393 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.420 local terms energy: -115.714753 where: bonds (distance) C4'-P energy: -28.839 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -134.094323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.094323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.094323 (E_RNA) where: Base-Base interactions energy: -52.022 where: short stacking energy: -40.157 Base-Backbone interact. energy: 1.018 local terms energy: -85.412962 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: 4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.322 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -603.427450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.427450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.427450 (E_RNA) where: Base-Base interactions energy: -438.243 where: short stacking energy: -167.986 Base-Backbone interact. energy: -0.001 local terms energy: -165.183719 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -22.311 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -593.076732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.076732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.076732 (E_RNA) where: Base-Base interactions energy: -441.707 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.003 local terms energy: -151.765803 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -581.673244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.673244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.673244 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -166.558 Base-Backbone interact. energy: -0.587 local terms energy: -159.828605 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -48.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -588.289158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.289158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289158 (E_RNA) where: Base-Base interactions energy: -439.346 where: short stacking energy: -167.556 Base-Backbone interact. energy: -0.004 local terms energy: -148.939504 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -26.453 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: 5, replica: 10 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -570.466743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.466743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.466743 (E_RNA) where: Base-Base interactions energy: -414.347 where: short stacking energy: -156.367 Base-Backbone interact. energy: -0.001 local terms energy: -159.886002 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -33.524 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.768 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -515.376871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.376871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.376871 (E_RNA) where: Base-Base interactions energy: -375.611 where: short stacking energy: -139.191 Base-Backbone interact. energy: -0.919 local terms energy: -138.846516 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -39.133 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -512.071378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.071378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.071378 (E_RNA) where: Base-Base interactions energy: -364.249 where: short stacking energy: -139.672 Base-Backbone interact. energy: 0.554 local terms energy: -148.376030 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -24.148 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: 8, replica: 3 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -372.421851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.421851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.421851 (E_RNA) where: Base-Base interactions energy: -258.516 where: short stacking energy: -97.196 Base-Backbone interact. energy: -0.191 local terms energy: -113.715243 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -20.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -319.011397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.011397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.011397 (E_RNA) where: Base-Base interactions energy: -211.881 where: short stacking energy: -97.400 Base-Backbone interact. energy: 0.787 local terms energy: -107.917999 where: bonds (distance) C4'-P energy: -17.592 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -19.906 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: 428 Temperature: 1.350000 Total energy: -140.632822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.632822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.632822 (E_RNA) where: Base-Base interactions energy: -65.974 where: short stacking energy: -42.058 Base-Backbone interact. energy: -0.309 local terms energy: -74.349539 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: 2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -603.218256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.218256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.218256 (E_RNA) where: Base-Base interactions energy: -438.289 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.001 local terms energy: -164.929012 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -50.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -589.596065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.596065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596065 (E_RNA) where: Base-Base interactions energy: -429.451 where: short stacking energy: -166.182 Base-Backbone interact. energy: -0.000 local terms energy: -160.909052 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -582.475273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.475273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.475273 (E_RNA) where: Base-Base interactions energy: -426.689 where: short stacking energy: -158.860 Base-Backbone interact. energy: -0.001 local terms energy: -155.785422 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -35.473 flat angles P-C4'-P energy: -24.979 tors. eta vs tors. theta energy: -48.119 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: 10 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -582.443021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.443021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.443021 (E_RNA) where: Base-Base interactions energy: -429.545 where: short stacking energy: -163.173 Base-Backbone interact. energy: -0.000 local terms energy: -154.857298 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -22.744 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.959 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -580.223316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.223316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.223316 (E_RNA) where: Base-Base interactions energy: -416.472 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.001 local terms energy: -163.750743 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -522.927660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.927660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.927660 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -146.589 Base-Backbone interact. energy: -1.509 local terms energy: -118.143806 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -42.046 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: 7, replica: 9 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -501.886017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.886017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.886017 (E_RNA) where: Base-Base interactions energy: -368.801 where: short stacking energy: -141.779 Base-Backbone interact. energy: 0.310 local terms energy: -133.395182 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -28.220 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -35.661 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: 429 Temperature: 1.250000 Total energy: -376.856449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.856449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.856449 (E_RNA) where: Base-Base interactions energy: -275.382 where: short stacking energy: -102.748 Base-Backbone interact. energy: 0.829 local terms energy: -102.303986 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -17.766 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: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -314.944275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.944275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.944275 (E_RNA) where: Base-Base interactions energy: -212.175 where: short stacking energy: -93.493 Base-Backbone interact. energy: -1.069 local terms energy: -101.699848 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -20.451 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -20.621 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: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -175.976192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.976192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.976192 (E_RNA) where: Base-Base interactions energy: -90.751 where: short stacking energy: -47.920 Base-Backbone interact. energy: -1.971 local terms energy: -83.253413 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: 2.289 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: 1, replica: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -599.359608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.359608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.359608 (E_RNA) where: Base-Base interactions energy: -437.764 where: short stacking energy: -165.506 Base-Backbone interact. energy: -0.004 local terms energy: -162.753104 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -600.137435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.137435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.137435 (E_RNA) where: Base-Base interactions energy: -439.181 where: short stacking energy: -166.802 Base-Backbone interact. energy: -0.000 local terms energy: -160.956252 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -51.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -589.175532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.175532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.175532 (E_RNA) where: Base-Base interactions energy: -426.586 where: short stacking energy: -166.480 Base-Backbone interact. energy: -0.002 local terms energy: -162.587062 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -587.528607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.528607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.528607 (E_RNA) where: Base-Base interactions energy: -427.877 where: short stacking energy: -161.046 Base-Backbone interact. energy: -0.001 local terms energy: -159.650539 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -29.977 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -47.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -583.276750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.276750 (E_RNA) where: Base-Base interactions energy: -424.835 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.000 local terms energy: -158.441634 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -32.056 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -50.344 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -534.959561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.959561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.959561 (E_RNA) where: Base-Base interactions energy: -399.338 where: short stacking energy: -148.251 Base-Backbone interact. energy: 0.448 local terms energy: -136.069619 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -507.819345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.819345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.819345 (E_RNA) where: Base-Base interactions energy: -368.504 where: short stacking energy: -135.696 Base-Backbone interact. energy: -2.142 local terms energy: -137.173301 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -27.773 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -36.920 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -398.417859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.417859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.417859 (E_RNA) where: Base-Base interactions energy: -280.046 where: short stacking energy: -114.902 Base-Backbone interact. energy: 0.774 local terms energy: -119.145580 where: bonds (distance) C4'-P energy: -26.137 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -24.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -312.738213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.738213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.738213 (E_RNA) where: Base-Base interactions energy: -196.081 where: short stacking energy: -78.445 Base-Backbone interact. energy: -0.475 local terms energy: -116.182234 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -12.816 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: 10, replica: 4 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -200.172242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.172242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.172242 (E_RNA) where: Base-Base interactions energy: -113.422 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.569 local terms energy: -86.181280 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -21.550 flat angles P-C4'-P energy: -8.956 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: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -602.925238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.925238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.925238 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -162.439 Base-Backbone interact. energy: -0.041 local terms energy: -159.060247 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.559 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: 0.047 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -592.486900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.486900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.486900 (E_RNA) where: Base-Base interactions energy: -427.816 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.041 local terms energy: -164.629063 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -32.808 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -24.635 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: 3, replica: 1 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -595.118962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.118962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.118962 (E_RNA) where: Base-Base interactions energy: -439.907 where: short stacking energy: -166.436 Base-Backbone interact. energy: -0.076 local terms energy: -155.136827 where: bonds (distance) C4'-P energy: -24.028 bonds (distance) P-C4' energy: -31.237 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -47.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -586.155677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.155677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.155677 (E_RNA) where: Base-Base interactions energy: -421.533 where: short stacking energy: -160.207 Base-Backbone interact. energy: -0.123 local terms energy: -164.499411 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -49.711 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: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -572.649733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.649733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.649733 (E_RNA) where: Base-Base interactions energy: -425.019 where: short stacking energy: -158.926 Base-Backbone interact. energy: -0.003 local terms energy: -147.626815 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -531.640724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.640724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.640724 (E_RNA) where: Base-Base interactions energy: -389.674 where: short stacking energy: -148.259 Base-Backbone interact. energy: 1.680 local terms energy: -143.646208 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -523.288946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.288946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288946 (E_RNA) where: Base-Base interactions energy: -395.516 where: short stacking energy: -143.196 Base-Backbone interact. energy: 0.390 local terms energy: -128.162318 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -22.486 tors. eta vs tors. theta energy: -38.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -354.808868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.808868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.808868 (E_RNA) where: Base-Base interactions energy: -241.158 where: short stacking energy: -88.661 Base-Backbone interact. energy: -1.282 local terms energy: -112.368765 where: bonds (distance) C4'-P energy: -27.435 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -302.106607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.106607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.106607 (E_RNA) where: Base-Base interactions energy: -202.500 where: short stacking energy: -85.281 Base-Backbone interact. energy: -0.335 local terms energy: -99.271743 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -15.347 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: 10, replica: 4 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -189.909919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.909919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.909919 (E_RNA) where: Base-Base interactions energy: -87.846 where: short stacking energy: -47.719 Base-Backbone interact. energy: -0.042 local terms energy: -102.021598 where: bonds (distance) C4'-P energy: -29.827 bonds (distance) P-C4' energy: -29.727 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -3.909 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: 1, replica: 10 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -600.983596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.983596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.983596 (E_RNA) where: Base-Base interactions energy: -437.759 where: short stacking energy: -168.605 Base-Backbone interact. energy: -0.122 local terms energy: -163.172498 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -34.022 flat angles P-C4'-P energy: -27.282 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -603.886183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.886183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.886183 (E_RNA) where: Base-Base interactions energy: -435.897 where: short stacking energy: -164.638 Base-Backbone interact. energy: -0.121 local terms energy: -167.868248 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -587.304421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.304421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.304421 (E_RNA) where: Base-Base interactions energy: -428.208 where: short stacking energy: -160.995 Base-Backbone interact. energy: -0.001 local terms energy: -159.095419 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -24.541 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: 4, replica: 1 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -584.037051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.037051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.037051 (E_RNA) where: Base-Base interactions energy: -429.236 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.575 local terms energy: -154.226663 where: bonds (distance) C4'-P energy: -23.007 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -571.277506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.277506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.277506 (E_RNA) where: Base-Base interactions energy: -417.211 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.000 local terms energy: -154.065590 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -31.489 flat angles C4'-P-C4' energy: -30.703 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -528.680987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.680987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.680987 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -144.316 Base-Backbone interact. energy: -0.729 local terms energy: -143.180736 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -40.369 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: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -550.614589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.614589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.614589 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -147.037 Base-Backbone interact. energy: -1.236 local terms energy: -148.764291 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -353.646827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.646827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.646827 (E_RNA) where: Base-Base interactions energy: -245.388 where: short stacking energy: -98.575 Base-Backbone interact. energy: -0.396 local terms energy: -107.863097 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -314.943635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.943635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.943635 (E_RNA) where: Base-Base interactions energy: -209.058 where: short stacking energy: -91.353 Base-Backbone interact. energy: 0.219 local terms energy: -106.104838 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -187.405498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.405498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.405498 (E_RNA) where: Base-Base interactions energy: -111.031 where: short stacking energy: -54.367 Base-Backbone interact. energy: -0.298 local terms energy: -76.077104 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: 4.215 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: 433 Temperature: 0.900000 Total energy: -611.872835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.872835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.872835 (E_RNA) where: Base-Base interactions energy: -439.988 where: short stacking energy: -168.414 Base-Backbone interact. energy: -0.041 local terms energy: -172.578742 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -49.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -592.872015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.872015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.872015 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.003 local terms energy: -166.484581 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -33.917 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -50.078 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: 433 Temperature: 1.000000 Total energy: -590.077877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.077877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.077877 (E_RNA) where: Base-Base interactions energy: -428.862 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.319 local terms energy: -160.896568 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -32.048 flat angles C4'-P-C4' energy: -34.248 flat angles P-C4'-P energy: -21.392 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -580.496729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.496729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.496729 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -163.915 Base-Backbone interact. energy: -0.001 local terms energy: -154.402238 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.287 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -563.420540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420540 (E_RNA) where: Base-Base interactions energy: -412.097 where: short stacking energy: -156.461 Base-Backbone interact. energy: -0.003 local terms energy: -151.320917 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -22.069 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: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -528.104106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.104106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.104106 (E_RNA) where: Base-Base interactions energy: -396.117 where: short stacking energy: -138.570 Base-Backbone interact. energy: -1.021 local terms energy: -130.965448 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -508.053821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.053821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.053821 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -137.566 Base-Backbone interact. energy: 0.955 local terms energy: -141.114812 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -34.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -326.613495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.613495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.613495 (E_RNA) where: Base-Base interactions energy: -210.841 where: short stacking energy: -89.604 Base-Backbone interact. energy: 1.047 local terms energy: -117.223984 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -26.809 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -343.168648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.168648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.168648 (E_RNA) where: Base-Base interactions energy: -250.879 where: short stacking energy: -96.915 Base-Backbone interact. energy: -1.236 local terms energy: -91.054397 where: bonds (distance) C4'-P energy: -15.397 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -21.374 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -13.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -164.323692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.323692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.323692 (E_RNA) where: Base-Base interactions energy: -89.881 where: short stacking energy: -41.195 Base-Backbone interact. energy: -1.415 local terms energy: -73.027377 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: 5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -596.735354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.735354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.735354 (E_RNA) where: Base-Base interactions energy: -435.417 where: short stacking energy: -168.314 Base-Backbone interact. energy: -0.002 local terms energy: -161.316522 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -30.441 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -50.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -599.858878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.858878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.858878 (E_RNA) where: Base-Base interactions energy: -438.160 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -161.698419 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -50.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -592.842566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.842566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.842566 (E_RNA) where: Base-Base interactions energy: -433.183 where: short stacking energy: -165.763 Base-Backbone interact. energy: -0.001 local terms energy: -159.658068 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -47.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -581.822413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.822413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.822413 (E_RNA) where: Base-Base interactions energy: -425.527 where: short stacking energy: -163.409 Base-Backbone interact. energy: -0.002 local terms energy: -156.293353 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -580.957999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.957999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.957999 (E_RNA) where: Base-Base interactions energy: -426.810 where: short stacking energy: -158.044 Base-Backbone interact. energy: -0.001 local terms energy: -154.146847 where: bonds (distance) C4'-P energy: -26.073 bonds (distance) P-C4' energy: -27.553 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -48.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -516.671606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.671606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.671606 (E_RNA) where: Base-Base interactions energy: -382.692 where: short stacking energy: -140.648 Base-Backbone interact. energy: 2.175 local terms energy: -136.153769 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -37.957 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: 434 Temperature: 1.200000 Total energy: -520.642191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.642191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.642191 (E_RNA) where: Base-Base interactions energy: -381.274 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.501 local terms energy: -138.867279 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -298.868266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.868266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.868266 (E_RNA) where: Base-Base interactions energy: -192.289 where: short stacking energy: -92.474 Base-Backbone interact. energy: -0.421 local terms energy: -106.158439 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -11.442 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -333.991441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.991441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.991441 (E_RNA) where: Base-Base interactions energy: -224.808 where: short stacking energy: -89.671 Base-Backbone interact. energy: -1.510 local terms energy: -107.673534 where: bonds (distance) C4'-P energy: -19.247 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -19.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -128.437135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.437135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.437135 (E_RNA) where: Base-Base interactions energy: -54.307 where: short stacking energy: -39.751 Base-Backbone interact. energy: -0.575 local terms energy: -74.696980 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -13.525 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: 1.142 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -608.581312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.581312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.581312 (E_RNA) where: Base-Base interactions energy: -441.000 where: short stacking energy: -166.607 Base-Backbone interact. energy: 0.283 local terms energy: -167.864335 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -50.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -600.544566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.544566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.544566 (E_RNA) where: Base-Base interactions energy: -437.200 where: short stacking energy: -164.817 Base-Backbone interact. energy: -0.001 local terms energy: -163.343843 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -51.603 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -593.955510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.955510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955510 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -157.049 Base-Backbone interact. energy: -0.001 local terms energy: -161.001003 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -31.644 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -585.270368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.270368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.270368 (E_RNA) where: Base-Base interactions energy: -424.321 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.122 local terms energy: -160.826993 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -32.691 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -25.655 tors. eta vs tors. theta energy: -48.414 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: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -579.406850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.406850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.406850 (E_RNA) where: Base-Base interactions energy: -423.972 where: short stacking energy: -165.152 Base-Backbone interact. energy: -0.003 local terms energy: -155.432040 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -47.921 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: 435 Temperature: 1.150000 Total energy: -540.262465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.262465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.262465 (E_RNA) where: Base-Base interactions energy: -386.731 where: short stacking energy: -140.977 Base-Backbone interact. energy: -2.079 local terms energy: -151.453068 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -25.521 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -534.260065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.260065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.260065 (E_RNA) where: Base-Base interactions energy: -404.963 where: short stacking energy: -147.187 Base-Backbone interact. energy: 0.624 local terms energy: -129.920701 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -371.088127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.088127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.088127 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -108.175 Base-Backbone interact. energy: 0.106 local terms energy: -116.908277 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -309.774635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.774635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.774635 (E_RNA) where: Base-Base interactions energy: -200.494 where: short stacking energy: -99.510 Base-Backbone interact. energy: -0.235 local terms energy: -109.045700 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -23.728 tors. eta vs tors. theta energy: -16.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -126.264013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.264013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.264013 (E_RNA) where: Base-Base interactions energy: -49.744 where: short stacking energy: -41.524 Base-Backbone interact. energy: -0.678 local terms energy: -75.841739 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -7.922 tors. eta vs tors. theta energy: 6.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -601.788943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.788943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.788943 (E_RNA) where: Base-Base interactions energy: -439.791 where: short stacking energy: -165.560 Base-Backbone interact. energy: -0.005 local terms energy: -161.993324 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -30.881 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -597.387711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.387711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.387711 (E_RNA) where: Base-Base interactions energy: -439.613 where: short stacking energy: -166.314 Base-Backbone interact. energy: -0.041 local terms energy: -157.733947 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -26.452 tors. eta vs tors. theta energy: -43.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -598.331001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.331001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.331001 (E_RNA) where: Base-Base interactions energy: -441.389 where: short stacking energy: -168.597 Base-Backbone interact. energy: -0.000 local terms energy: -156.941335 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -33.488 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -52.944 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: 436 Temperature: 1.050000 Total energy: -582.659238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.659238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.659238 (E_RNA) where: Base-Base interactions energy: -425.933 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.001 local terms energy: -156.724867 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -23.771 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: 5, replica: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -575.541299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.541299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.541299 (E_RNA) where: Base-Base interactions energy: -422.526 where: short stacking energy: -161.826 Base-Backbone interact. energy: -0.000 local terms energy: -153.015275 where: bonds (distance) C4'-P energy: -23.706 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -537.741072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.741072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.741072 (E_RNA) where: Base-Base interactions energy: -391.428 where: short stacking energy: -148.971 Base-Backbone interact. energy: -0.704 local terms energy: -145.608691 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -28.671 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -536.247488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.247488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.247488 (E_RNA) where: Base-Base interactions energy: -392.812 where: short stacking energy: -133.555 Base-Backbone interact. energy: -0.977 local terms energy: -142.458736 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -342.182112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.182112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.182112 (E_RNA) where: Base-Base interactions energy: -241.679 where: short stacking energy: -95.120 Base-Backbone interact. energy: -0.342 local terms energy: -100.160931 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -15.993 tors. eta vs tors. theta energy: -20.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -280.446495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.446495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.446495 (E_RNA) where: Base-Base interactions energy: -188.361 where: short stacking energy: -74.040 Base-Backbone interact. energy: 1.031 local terms energy: -94.139557 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -24.210 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -10.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -144.584950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.584950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.584950 (E_RNA) where: Base-Base interactions energy: -61.586 where: short stacking energy: -34.152 Base-Backbone interact. energy: 4.134 local terms energy: -87.132498 where: bonds (distance) C4'-P energy: -25.288 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -21.186 flat angles P-C4'-P energy: -16.477 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -594.961078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.961078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.961078 (E_RNA) where: Base-Base interactions energy: -434.334 where: short stacking energy: -164.843 Base-Backbone interact. energy: 0.080 local terms energy: -160.878993 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -52.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -592.144785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.144785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.144785 (E_RNA) where: Base-Base interactions energy: -446.490 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.001 local terms energy: -147.286831 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -25.982 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: 1.633 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -605.100777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.100777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.100777 (E_RNA) where: Base-Base interactions energy: -436.351 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.042 local terms energy: -168.707756 where: bonds (distance) C4'-P energy: -31.198 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -50.544 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: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -588.272894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.272894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272894 (E_RNA) where: Base-Base interactions energy: -428.184 where: short stacking energy: -163.874 Base-Backbone interact. energy: -0.041 local terms energy: -160.047096 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -27.874 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: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -572.893907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.893907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.893907 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -157.307 Base-Backbone interact. energy: -0.280 local terms energy: -152.421582 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -30.680 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -49.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -519.128503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.128503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.128503 (E_RNA) where: Base-Base interactions energy: -376.264 where: short stacking energy: -143.418 Base-Backbone interact. energy: -1.304 local terms energy: -141.560529 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -38.620 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: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -511.424755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.424755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.424755 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -141.394 Base-Backbone interact. energy: 2.048 local terms energy: -126.040129 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -36.452 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: 437 Temperature: 1.250000 Total energy: -347.089688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.089688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.089688 (E_RNA) where: Base-Base interactions energy: -246.895 where: short stacking energy: -98.285 Base-Backbone interact. energy: -0.313 local terms energy: -99.882236 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -19.716 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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -303.569395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.569395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.569395 (E_RNA) where: Base-Base interactions energy: -194.934 where: short stacking energy: -90.817 Base-Backbone interact. energy: -0.201 local terms energy: -109.287431 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -126.603356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.603356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.603356 (E_RNA) where: Base-Base interactions energy: -48.158 where: short stacking energy: -47.451 Base-Backbone interact. energy: -0.530 local terms energy: -77.914931 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -1.139 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: 2 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -605.354756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.354756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.354756 (E_RNA) where: Base-Base interactions energy: -443.291 where: short stacking energy: -171.770 Base-Backbone interact. energy: -0.002 local terms energy: -162.111806 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -28.579 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -48.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -591.825384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.825384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.825384 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -163.852 Base-Backbone interact. energy: -0.003 local terms energy: -155.734477 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -51.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -597.182306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.182306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.182306 (E_RNA) where: Base-Base interactions energy: -433.955 where: short stacking energy: -164.868 Base-Backbone interact. energy: -0.041 local terms energy: -163.186085 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.801 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -50.872 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: 4, replica: 10 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -585.646326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.646326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.646326 (E_RNA) where: Base-Base interactions energy: -424.948 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.001 local terms energy: -160.697658 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -569.519538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.519538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.519538 (E_RNA) where: Base-Base interactions energy: -420.112 where: short stacking energy: -154.684 Base-Backbone interact. energy: -0.003 local terms energy: -149.404918 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.173 tors. eta vs tors. theta energy: -48.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -515.137124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.137124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.137124 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -143.634 Base-Backbone interact. energy: 1.875 local terms energy: -131.376202 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -507.677985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.677985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.677985 (E_RNA) where: Base-Base interactions energy: -377.376 where: short stacking energy: -136.337 Base-Backbone interact. energy: -0.183 local terms energy: -130.118104 where: bonds (distance) C4'-P energy: -28.402 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -372.296239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.296239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.296239 (E_RNA) where: Base-Base interactions energy: -264.270 where: short stacking energy: -102.238 Base-Backbone interact. energy: 0.354 local terms energy: -108.380112 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -25.349 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: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -325.183765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.183765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.183765 (E_RNA) where: Base-Base interactions energy: -220.234 where: short stacking energy: -91.057 Base-Backbone interact. energy: 0.714 local terms energy: -105.662850 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -139.307472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.307472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.307472 (E_RNA) where: Base-Base interactions energy: -53.942 where: short stacking energy: -48.236 Base-Backbone interact. energy: -1.264 local terms energy: -84.100552 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -19.568 flat angles P-C4'-P energy: -8.236 tors. eta vs tors. theta energy: -6.461 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: 2 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -606.262535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.262535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.262535 (E_RNA) where: Base-Base interactions energy: -438.720 where: short stacking energy: -170.857 Base-Backbone interact. energy: -0.001 local terms energy: -167.878130 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -25.965 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: 0.336 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -604.667377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667377 (E_RNA) where: Base-Base interactions energy: -441.533 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.000 local terms energy: -163.133654 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -27.686 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -50.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -586.228117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.228117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.228117 (E_RNA) where: Base-Base interactions energy: -433.616 where: short stacking energy: -165.390 Base-Backbone interact. energy: -0.005 local terms energy: -152.607594 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -591.193103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.193103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.193103 (E_RNA) where: Base-Base interactions energy: -428.757 where: short stacking energy: -167.130 Base-Backbone interact. energy: -0.354 local terms energy: -162.081718 where: bonds (distance) C4'-P energy: -29.177 bonds (distance) P-C4' energy: -25.276 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -49.628 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: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -581.484746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.484746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.484746 (E_RNA) where: Base-Base interactions energy: -433.036 where: short stacking energy: -166.157 Base-Backbone interact. energy: -0.001 local terms energy: -148.448104 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -31.953 flat angles P-C4'-P energy: -23.366 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: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -511.353009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.353009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.353009 (E_RNA) where: Base-Base interactions energy: -382.334 where: short stacking energy: -134.410 Base-Backbone interact. energy: -0.546 local terms energy: -128.473310 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -40.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -494.663691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.663691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.663691 (E_RNA) where: Base-Base interactions energy: -362.073 where: short stacking energy: -133.453 Base-Backbone interact. energy: -0.305 local terms energy: -133.536087 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -36.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.251 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -325.804719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.804719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.804719 (E_RNA) where: Base-Base interactions energy: -220.157 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.175 local terms energy: -105.472822 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -302.352969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.352969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.352969 (E_RNA) where: Base-Base interactions energy: -189.890 where: short stacking energy: -91.670 Base-Backbone interact. energy: -0.985 local terms energy: -111.478202 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -12.381 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: 439 Temperature: 1.350000 Total energy: -161.806801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.806801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.806801 (E_RNA) where: Base-Base interactions energy: -87.926 where: short stacking energy: -46.166 Base-Backbone interact. energy: -0.641 local terms energy: -73.239853 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -11.215 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: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -603.290993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.290993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.290993 (E_RNA) where: Base-Base interactions energy: -440.114 where: short stacking energy: -168.211 Base-Backbone interact. energy: -0.000 local terms energy: -163.176358 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -52.781 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: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -591.693246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.693246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.693246 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -165.609 Base-Backbone interact. energy: -0.003 local terms energy: -164.178604 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -28.464 flat angles C4'-P-C4' energy: -34.046 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -51.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -592.060687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.060687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.060687 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.001 local terms energy: -158.700647 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -585.057889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.057889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.057889 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -159.464 Base-Backbone interact. energy: -0.020 local terms energy: -162.485302 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -522.651274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.651274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.651274 (E_RNA) where: Base-Base interactions energy: -382.744 where: short stacking energy: -139.933 Base-Backbone interact. energy: 2.079 local terms energy: -141.985976 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -29.569 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -555.132811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.132811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.132811 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -152.923 Base-Backbone interact. energy: -0.291 local terms energy: -144.585790 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.306 tors. eta vs tors. theta energy: -47.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -512.475054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.475054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.475054 (E_RNA) where: Base-Base interactions energy: -384.456 where: short stacking energy: -145.834 Base-Backbone interact. energy: -0.988 local terms energy: -127.031106 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -374.845677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.845677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.845677 (E_RNA) where: Base-Base interactions energy: -263.769 where: short stacking energy: -96.816 Base-Backbone interact. energy: 1.295 local terms energy: -112.371003 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -27.454 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: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -292.990373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.990373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.990373 (E_RNA) where: Base-Base interactions energy: -189.824 where: short stacking energy: -78.590 Base-Backbone interact. energy: -0.104 local terms energy: -104.598320 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.536 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -181.377393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.377393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.377393 (E_RNA) where: Base-Base interactions energy: -100.174 where: short stacking energy: -59.113 Base-Backbone interact. energy: -1.286 local terms energy: -79.922154 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.009 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -7.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -609.076777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.076777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.076777 (E_RNA) where: Base-Base interactions energy: -444.074 where: short stacking energy: -171.146 Base-Backbone interact. energy: -0.223 local terms energy: -164.779595 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -50.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -595.071016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.071016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.071016 (E_RNA) where: Base-Base interactions energy: -432.392 where: short stacking energy: -163.680 Base-Backbone interact. energy: -0.001 local terms energy: -162.678036 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -49.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -587.589231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.589231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.589231 (E_RNA) where: Base-Base interactions energy: -429.828 where: short stacking energy: -163.381 Base-Backbone interact. energy: -0.003 local terms energy: -157.758331 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -51.619 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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -574.747854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.747854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.747854 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -163.565 Base-Backbone interact. energy: -0.165 local terms energy: -146.266081 where: bonds (distance) C4'-P energy: -17.752 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -48.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -518.896437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.896437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.896437 (E_RNA) where: Base-Base interactions energy: -377.551 where: short stacking energy: -135.367 Base-Backbone interact. energy: 2.291 local terms energy: -143.636958 where: bonds (distance) C4'-P energy: -29.178 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -20.286 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -522.224958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.224958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.224958 (E_RNA) where: Base-Base interactions energy: -374.318 where: short stacking energy: -142.468 Base-Backbone interact. energy: -1.436 local terms energy: -146.470810 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -29.739 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -557.768857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.768857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.768857 (E_RNA) where: Base-Base interactions energy: -407.643 where: short stacking energy: -159.016 Base-Backbone interact. energy: -0.171 local terms energy: -149.954461 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -24.877 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -385.714763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.714763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.714763 (E_RNA) where: Base-Base interactions energy: -277.257 where: short stacking energy: -94.124 Base-Backbone interact. energy: -1.169 local terms energy: -107.288916 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -18.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -279.857318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.857318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.857318 (E_RNA) where: Base-Base interactions energy: -188.734 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.183 local terms energy: -90.939625 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -163.416549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.416549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.416549 (E_RNA) where: Base-Base interactions energy: -88.933 where: short stacking energy: -44.160 Base-Backbone interact. energy: -0.234 local terms energy: -74.752431 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -604.311086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.311086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.311086 (E_RNA) where: Base-Base interactions energy: -436.645 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.000 local terms energy: -168.038440 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -27.896 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: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -602.262724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.262724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.262724 (E_RNA) where: Base-Base interactions energy: -436.457 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.000 local terms energy: -165.804952 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -24.879 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -585.482858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.482858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.482858 (E_RNA) where: Base-Base interactions energy: -433.907 where: short stacking energy: -164.712 Base-Backbone interact. energy: -0.002 local terms energy: -154.235873 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -49.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.661 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -573.266810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.266810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.266810 (E_RNA) where: Base-Base interactions energy: -430.345 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.016 local terms energy: -144.936109 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.030 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -528.174912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.174912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.174912 (E_RNA) where: Base-Base interactions energy: -394.335 where: short stacking energy: -144.088 Base-Backbone interact. energy: 0.023 local terms energy: -133.862512 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -36.758 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: 8 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -511.013929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.013929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.013929 (E_RNA) where: Base-Base interactions energy: -374.301 where: short stacking energy: -138.667 Base-Backbone interact. energy: -2.034 local terms energy: -134.679034 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -38.937 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: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -553.850984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.850984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.850984 (E_RNA) where: Base-Base interactions energy: -406.086 where: short stacking energy: -156.756 Base-Backbone interact. energy: -0.002 local terms energy: -147.763631 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -24.470 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -385.497214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.497214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.497214 (E_RNA) where: Base-Base interactions energy: -268.431 where: short stacking energy: -105.323 Base-Backbone interact. energy: 0.831 local terms energy: -117.897034 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -32.640 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -22.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -288.380820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.380820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.380820 (E_RNA) where: Base-Base interactions energy: -190.656 where: short stacking energy: -88.503 Base-Backbone interact. energy: -0.974 local terms energy: -100.877883 where: bonds (distance) C4'-P energy: -13.989 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -17.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.127 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -134.891744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.891744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.891744 (E_RNA) where: Base-Base interactions energy: -49.425 where: short stacking energy: -35.594 Base-Backbone interact. energy: -0.336 local terms energy: -85.130202 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -17.454 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -601.449703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.449703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.449703 (E_RNA) where: Base-Base interactions energy: -437.933 where: short stacking energy: -168.408 Base-Backbone interact. energy: -0.001 local terms energy: -163.516229 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -29.219 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -598.943336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.943336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.943336 (E_RNA) where: Base-Base interactions energy: -429.346 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.015 local terms energy: -169.581612 where: bonds (distance) C4'-P energy: -29.149 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -50.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -598.140584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.140584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.140584 (E_RNA) where: Base-Base interactions energy: -433.667 where: short stacking energy: -169.450 Base-Backbone interact. energy: -0.001 local terms energy: -164.472040 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -24.670 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: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -521.441536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.441536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.441536 (E_RNA) where: Base-Base interactions energy: -382.450 where: short stacking energy: -139.446 Base-Backbone interact. energy: -1.230 local terms energy: -137.760919 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -567.459971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.459971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.459971 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -156.010 Base-Backbone interact. energy: 0.314 local terms energy: -157.574884 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.623 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -575.943161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.943161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.943161 (E_RNA) where: Base-Base interactions energy: -422.384 where: short stacking energy: -159.161 Base-Backbone interact. energy: -0.003 local terms energy: -153.556023 where: bonds (distance) C4'-P energy: -21.595 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -505.457301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.457301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.457301 (E_RNA) where: Base-Base interactions energy: -368.054 where: short stacking energy: -144.157 Base-Backbone interact. energy: -1.370 local terms energy: -136.032998 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -38.854 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -350.438896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.438896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.438896 (E_RNA) where: Base-Base interactions energy: -246.500 where: short stacking energy: -102.929 Base-Backbone interact. energy: 2.594 local terms energy: -106.532831 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -278.678560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.678560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.678560 (E_RNA) where: Base-Base interactions energy: -168.406 where: short stacking energy: -76.005 Base-Backbone interact. energy: -1.221 local terms energy: -110.537672 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -29.707 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -139.650053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.650053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.650053 (E_RNA) where: Base-Base interactions energy: -71.843 where: short stacking energy: -36.325 Base-Backbone interact. energy: -0.130 local terms energy: -67.676462 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: 4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -608.892137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.892137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.892137 (E_RNA) where: Base-Base interactions energy: -442.362 where: short stacking energy: -166.484 Base-Backbone interact. energy: -0.739 local terms energy: -165.791452 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -28.983 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -26.457 tors. eta vs tors. theta energy: -51.410 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: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -599.927006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.927006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.927006 (E_RNA) where: Base-Base interactions energy: -433.103 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.000 local terms energy: -166.824281 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -36.163 flat angles P-C4'-P energy: -25.987 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -590.376799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.376799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.376799 (E_RNA) where: Base-Base interactions energy: -437.260 where: short stacking energy: -167.738 Base-Backbone interact. energy: -0.042 local terms energy: -154.312360 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -48.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -520.719193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.719193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.719193 (E_RNA) where: Base-Base interactions energy: -379.543 where: short stacking energy: -140.536 Base-Backbone interact. energy: -0.608 local terms energy: -140.568434 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -582.552642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.552642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.552642 (E_RNA) where: Base-Base interactions energy: -420.252 where: short stacking energy: -156.452 Base-Backbone interact. energy: -0.000 local terms energy: -162.300724 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -50.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -572.762792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.762792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.762792 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.040 local terms energy: -150.590154 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -29.410 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -47.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -493.279310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.279310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.279310 (E_RNA) where: Base-Base interactions energy: -356.579 where: short stacking energy: -134.977 Base-Backbone interact. energy: -1.985 local terms energy: -134.715945 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -353.406173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.406173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.406173 (E_RNA) where: Base-Base interactions energy: -234.348 where: short stacking energy: -95.462 Base-Backbone interact. energy: 1.499 local terms energy: -120.557363 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -299.971441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.971441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.971441 (E_RNA) where: Base-Base interactions energy: -194.013 where: short stacking energy: -86.315 Base-Backbone interact. energy: 0.004 local terms energy: -106.107354 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -16.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -148.878980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.878980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.878980 (E_RNA) where: Base-Base interactions energy: -65.215 where: short stacking energy: -40.549 Base-Backbone interact. energy: -0.754 local terms energy: -82.910000 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: -2.349 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: 1 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -600.469117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.469117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.469117 (E_RNA) where: Base-Base interactions energy: -436.793 where: short stacking energy: -165.479 Base-Backbone interact. energy: -0.000 local terms energy: -163.676085 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -50.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -585.127448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.127448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.127448 (E_RNA) where: Base-Base interactions energy: -421.750 where: short stacking energy: -160.887 Base-Backbone interact. energy: -0.009 local terms energy: -163.996329 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.357 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: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -587.492385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.492385 (E_RNA) where: Base-Base interactions energy: -426.486 where: short stacking energy: -162.604 Base-Backbone interact. energy: -0.005 local terms energy: -161.001651 where: bonds (distance) C4'-P energy: -27.307 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -581.579920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.579920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.579920 (E_RNA) where: Base-Base interactions energy: -418.989 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.000 local terms energy: -162.590234 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -24.963 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: 5, replica: 9 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -514.147257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.147257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.147257 (E_RNA) where: Base-Base interactions energy: -375.352 where: short stacking energy: -142.756 Base-Backbone interact. energy: -0.387 local terms energy: -138.408108 where: bonds (distance) C4'-P energy: -32.677 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -495.128158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.128158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.128158 (E_RNA) where: Base-Base interactions energy: -364.131 where: short stacking energy: -132.603 Base-Backbone interact. energy: 1.589 local terms energy: -132.586435 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -15.280 tors. eta vs tors. theta energy: -35.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -561.883719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.883719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.883719 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -156.025 Base-Backbone interact. energy: -0.100 local terms energy: -153.418268 where: bonds (distance) C4'-P energy: -30.527 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -357.166658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.166658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.166658 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -103.814 Base-Backbone interact. energy: -0.504 local terms energy: -112.048868 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -23.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -295.158499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.158499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.158499 (E_RNA) where: Base-Base interactions energy: -182.389 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.098 local terms energy: -114.316429 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -14.355 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -122.933492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.933492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.933492 (E_RNA) where: Base-Base interactions energy: -47.612 where: short stacking energy: -44.195 Base-Backbone interact. energy: -0.727 local terms energy: -74.594064 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: 8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -611.954211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.954211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.954211 (E_RNA) where: Base-Base interactions energy: -438.731 where: short stacking energy: -172.003 Base-Backbone interact. energy: -0.042 local terms energy: -173.181526 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -30.529 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -50.870 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: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -590.492978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.492978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.492978 (E_RNA) where: Base-Base interactions energy: -425.027 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.049 local terms energy: -165.417313 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -582.573718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.573718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.573718 (E_RNA) where: Base-Base interactions energy: -434.960 where: short stacking energy: -170.494 Base-Backbone interact. energy: -0.118 local terms energy: -147.495024 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -49.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -587.391646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.391646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391646 (E_RNA) where: Base-Base interactions energy: -435.144 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.041 local terms energy: -152.206526 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -49.901 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: 5, replica: 9 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -508.491881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.491881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.491881 (E_RNA) where: Base-Base interactions energy: -381.088 where: short stacking energy: -149.313 Base-Backbone interact. energy: 3.756 local terms energy: -131.159118 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -29.228 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -500.516763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.516763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.516763 (E_RNA) where: Base-Base interactions energy: -366.222 where: short stacking energy: -138.316 Base-Backbone interact. energy: -1.380 local terms energy: -132.914726 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -31.602 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: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -550.563876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.563876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.563876 (E_RNA) where: Base-Base interactions energy: -413.689 where: short stacking energy: -159.935 Base-Backbone interact. energy: -0.016 local terms energy: -137.012370 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -348.116607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.116607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.116607 (E_RNA) where: Base-Base interactions energy: -235.887 where: short stacking energy: -96.764 Base-Backbone interact. energy: -0.389 local terms energy: -111.840646 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -294.330037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.330037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.330037 (E_RNA) where: Base-Base interactions energy: -181.732 where: short stacking energy: -76.474 Base-Backbone interact. energy: -1.147 local terms energy: -111.565972 where: bonds (distance) C4'-P energy: -31.348 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -16.250 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: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -123.264070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.264070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.264070 (E_RNA) where: Base-Base interactions energy: -48.611 where: short stacking energy: -40.691 Base-Backbone interact. energy: -0.427 local terms energy: -74.226183 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -9.139 tors. eta vs tors. theta energy: -1.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -606.615378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.615378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.615378 (E_RNA) where: Base-Base interactions energy: -441.613 where: short stacking energy: -167.750 Base-Backbone interact. energy: -0.575 local terms energy: -164.427631 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -29.766 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -49.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -593.598269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.598269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.598269 (E_RNA) where: Base-Base interactions energy: -430.726 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.001 local terms energy: -162.871400 where: bonds (distance) C4'-P energy: -29.600 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -580.160941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.160941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.160941 (E_RNA) where: Base-Base interactions energy: -425.531 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.283 local terms energy: -154.346376 where: bonds (distance) C4'-P energy: -28.456 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -30.888 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -46.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -571.586867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.586867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.586867 (E_RNA) where: Base-Base interactions energy: -427.068 where: short stacking energy: -159.456 Base-Backbone interact. energy: -0.003 local terms energy: -144.515903 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -47.238 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: 9 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -507.018453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.018453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.018453 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -131.009 Base-Backbone interact. energy: -0.211 local terms energy: -135.003484 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.925 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -559.972614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.972614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.972614 (E_RNA) where: Base-Base interactions energy: -421.154 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.282 local terms energy: -138.536400 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -490.369549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.369549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.369549 (E_RNA) where: Base-Base interactions energy: -355.938 where: short stacking energy: -126.321 Base-Backbone interact. energy: -0.049 local terms energy: -134.382724 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -301.278952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.278952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.278952 (E_RNA) where: Base-Base interactions energy: -206.503 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.666 local terms energy: -94.279890 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -361.999420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.999420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.999420 (E_RNA) where: Base-Base interactions energy: -251.375 where: short stacking energy: -92.351 Base-Backbone interact. energy: -0.387 local terms energy: -110.237342 where: bonds (distance) C4'-P energy: -18.362 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -18.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -133.678402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.678402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.678402 (E_RNA) where: Base-Base interactions energy: -59.759 where: short stacking energy: -36.915 Base-Backbone interact. energy: 0.517 local terms energy: -74.436955 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -14.493 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: 3.568 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -600.214873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.214873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.214873 (E_RNA) where: Base-Base interactions energy: -439.545 where: short stacking energy: -170.068 Base-Backbone interact. energy: -0.001 local terms energy: -160.669025 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -28.863 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -25.320 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -591.274188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.274188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.274188 (E_RNA) where: Base-Base interactions energy: -441.560 where: short stacking energy: -164.908 Base-Backbone interact. energy: -0.042 local terms energy: -149.672824 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -583.414050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.414050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.414050 (E_RNA) where: Base-Base interactions energy: -433.764 where: short stacking energy: -163.522 Base-Backbone interact. energy: -0.042 local terms energy: -149.607631 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -48.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -576.999816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.999816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.999816 (E_RNA) where: Base-Base interactions energy: -427.791 where: short stacking energy: -163.656 Base-Backbone interact. energy: -0.001 local terms energy: -149.207561 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -46.369 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: 448 Temperature: 1.100000 Total energy: -572.884621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.884621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.884621 (E_RNA) where: Base-Base interactions energy: -421.186 where: short stacking energy: -159.781 Base-Backbone interact. energy: -0.001 local terms energy: -151.697192 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.653 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: 6, replica: 9 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -499.821488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.821488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.821488 (E_RNA) where: Base-Base interactions energy: -361.835 where: short stacking energy: -139.770 Base-Backbone interact. energy: -0.888 local terms energy: -137.098229 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -42.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -479.056225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.056225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.056225 (E_RNA) where: Base-Base interactions energy: -342.178 where: short stacking energy: -129.637 Base-Backbone interact. energy: -0.627 local terms energy: -136.251361 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -32.039 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: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -283.815762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.815762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.815762 (E_RNA) where: Base-Base interactions energy: -183.738 where: short stacking energy: -74.477 Base-Backbone interact. energy: -1.382 local terms energy: -101.458655 where: bonds (distance) C4'-P energy: -27.276 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -15.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.763 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -376.335664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.335664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.335664 (E_RNA) where: Base-Base interactions energy: -262.362 where: short stacking energy: -97.979 Base-Backbone interact. energy: -0.177 local terms energy: -113.795901 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -25.279 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: 10, replica: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -124.046839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.046839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.046839 (E_RNA) where: Base-Base interactions energy: -52.066 where: short stacking energy: -34.384 Base-Backbone interact. energy: 3.225 local terms energy: -75.205115 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -0.408 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -602.934238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.934238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.934238 (E_RNA) where: Base-Base interactions energy: -438.281 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.001 local terms energy: -164.945292 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -32.145 flat angles C4'-P-C4' energy: -32.299 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -594.598231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.598231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.598231 (E_RNA) where: Base-Base interactions energy: -444.568 where: short stacking energy: -172.079 Base-Backbone interact. energy: -0.003 local terms energy: -150.026688 where: bonds (distance) C4'-P energy: -21.644 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -52.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -592.319695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.319695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.319695 (E_RNA) where: Base-Base interactions energy: -429.095 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.003 local terms energy: -163.222205 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -47.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -582.197233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.197233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.197233 (E_RNA) where: Base-Base interactions energy: -433.574 where: short stacking energy: -164.061 Base-Backbone interact. energy: -0.042 local terms energy: -148.580949 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -20.689 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: 5, replica: 7 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -572.311698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.311698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.311698 (E_RNA) where: Base-Base interactions energy: -423.270 where: short stacking energy: -168.483 Base-Backbone interact. energy: -0.000 local terms energy: -149.041313 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -52.118 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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -498.214209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.214209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.214209 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -134.958 Base-Backbone interact. energy: -0.542 local terms energy: -132.820422 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.916 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: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -464.502510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.502510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.502510 (E_RNA) where: Base-Base interactions energy: -340.410 where: short stacking energy: -122.262 Base-Backbone interact. energy: -0.609 local terms energy: -123.483464 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -31.967 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: 449 Temperature: 1.250000 Total energy: -341.622640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.622640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.622640 (E_RNA) where: Base-Base interactions energy: -231.368 where: short stacking energy: -95.170 Base-Backbone interact. energy: -0.619 local terms energy: -109.636111 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -20.248 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: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -283.387803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.387803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.387803 (E_RNA) where: Base-Base interactions energy: -189.902 where: short stacking energy: -70.103 Base-Backbone interact. energy: -0.642 local terms energy: -96.400606 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.557 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -130.486677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.486677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.486677 (E_RNA) where: Base-Base interactions energy: -67.910 where: short stacking energy: -42.548 Base-Backbone interact. energy: -1.033 local terms energy: -66.324532 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.781 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -599.960772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.960772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.960772 (E_RNA) where: Base-Base interactions energy: -443.552 where: short stacking energy: -169.137 Base-Backbone interact. energy: -0.001 local terms energy: -156.407677 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -25.658 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -598.534639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.534639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.534639 (E_RNA) where: Base-Base interactions energy: -433.247 where: short stacking energy: -164.900 Base-Backbone interact. energy: -0.289 local terms energy: -164.998501 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.793 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: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -584.442551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.442551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.442551 (E_RNA) where: Base-Base interactions energy: -417.485 where: short stacking energy: -157.201 Base-Backbone interact. energy: -0.001 local terms energy: -166.956036 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -23.620 tors. eta vs tors. theta energy: -51.721 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: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -582.051911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.051911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.051911 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -166.453 Base-Backbone interact. energy: -0.243 local terms energy: -148.960216 where: bonds (distance) C4'-P energy: -26.661 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -581.434528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.434528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.434528 (E_RNA) where: Base-Base interactions energy: -421.793 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.167 local terms energy: -159.475325 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -23.484 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: 6, replica: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -495.115790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.115790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.115790 (E_RNA) where: Base-Base interactions energy: -364.086 where: short stacking energy: -141.923 Base-Backbone interact. energy: 0.253 local terms energy: -131.281926 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -36.367 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -489.102324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.102324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.102324 (E_RNA) where: Base-Base interactions energy: -357.781 where: short stacking energy: -137.546 Base-Backbone interact. energy: -0.113 local terms energy: -131.208572 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -306.547446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.547446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.547446 (E_RNA) where: Base-Base interactions energy: -191.323 where: short stacking energy: -91.049 Base-Backbone interact. energy: -1.854 local terms energy: -113.370633 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.045 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -19.731 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: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -305.691585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.691585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.691585 (E_RNA) where: Base-Base interactions energy: -195.711 where: short stacking energy: -89.540 Base-Backbone interact. energy: -1.255 local terms energy: -108.725775 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -21.867 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -16.375 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: 4 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -120.601583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.601583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.601583 (E_RNA) where: Base-Base interactions energy: -39.331 where: short stacking energy: -30.259 Base-Backbone interact. energy: -0.502 local terms energy: -81.051916 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: 6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -599.378565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.378565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.378565 (E_RNA) where: Base-Base interactions energy: -434.588 where: short stacking energy: -166.725 Base-Backbone interact. energy: -0.077 local terms energy: -165.553554 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -598.729482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.729482 (E_RNA) where: Base-Base interactions energy: -436.563 where: short stacking energy: -164.267 Base-Backbone interact. energy: -0.001 local terms energy: -162.974691 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -52.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -585.595585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.595585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.595585 (E_RNA) where: Base-Base interactions energy: -431.803 where: short stacking energy: -166.636 Base-Backbone interact. energy: -0.158 local terms energy: -153.635255 where: bonds (distance) C4'-P energy: -28.687 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -47.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -586.110505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.110505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.110505 (E_RNA) where: Base-Base interactions energy: -424.235 where: short stacking energy: -161.552 Base-Backbone interact. energy: -0.003 local terms energy: -161.981135 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -50.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -578.339442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.339442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.339442 (E_RNA) where: Base-Base interactions energy: -430.409 where: short stacking energy: -159.825 Base-Backbone interact. energy: -0.003 local terms energy: -147.928011 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -513.793810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.793810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.793810 (E_RNA) where: Base-Base interactions energy: -378.899 where: short stacking energy: -140.220 Base-Backbone interact. energy: 0.090 local terms energy: -134.985100 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -36.888 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: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -501.674360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.674360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.674360 (E_RNA) where: Base-Base interactions energy: -372.283 where: short stacking energy: -140.542 Base-Backbone interact. energy: -0.385 local terms energy: -129.005705 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.042 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -322.526715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.526715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.526715 (E_RNA) where: Base-Base interactions energy: -210.191 where: short stacking energy: -96.931 Base-Backbone interact. energy: -0.266 local terms energy: -112.461553 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -307.088904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.088904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.088904 (E_RNA) where: Base-Base interactions energy: -191.653 where: short stacking energy: -81.705 Base-Backbone interact. energy: -0.489 local terms energy: -114.946831 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -14.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -123.228310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.228310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.228310 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -41.504 Base-Backbone interact. energy: 0.642 local terms energy: -81.383891 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -593.533997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.533997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.533997 (E_RNA) where: Base-Base interactions energy: -421.366 where: short stacking energy: -163.674 Base-Backbone interact. energy: -0.003 local terms energy: -172.164702 where: bonds (distance) C4'-P energy: -31.067 bonds (distance) P-C4' energy: -35.214 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -595.128008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.128008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.128008 (E_RNA) where: Base-Base interactions energy: -432.761 where: short stacking energy: -166.164 Base-Backbone interact. energy: -0.014 local terms energy: -162.752457 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -27.457 tors. eta vs tors. theta energy: -51.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -580.352733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.352733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.352733 (E_RNA) where: Base-Base interactions energy: -425.058 where: short stacking energy: -161.117 Base-Backbone interact. energy: -0.002 local terms energy: -155.292803 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -49.819 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: 7 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -586.408675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.408675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.408675 (E_RNA) where: Base-Base interactions energy: -427.725 where: short stacking energy: -161.376 Base-Backbone interact. energy: -0.280 local terms energy: -159.010906 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -572.988651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.988651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.988651 (E_RNA) where: Base-Base interactions energy: -417.814 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.001 local terms energy: -155.173737 where: bonds (distance) C4'-P energy: -25.689 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -24.788 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -507.380121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.380121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.380121 (E_RNA) where: Base-Base interactions energy: -379.298 where: short stacking energy: -139.813 Base-Backbone interact. energy: -1.871 local terms energy: -126.211721 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -22.592 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -514.181748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.181748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.181748 (E_RNA) where: Base-Base interactions energy: -369.443 where: short stacking energy: -134.857 Base-Backbone interact. energy: -0.333 local terms energy: -144.405959 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -40.937 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: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -304.644020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.644020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.644020 (E_RNA) where: Base-Base interactions energy: -197.353 where: short stacking energy: -89.426 Base-Backbone interact. energy: -0.345 local terms energy: -106.946576 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -21.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -320.973534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.973534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.973534 (E_RNA) where: Base-Base interactions energy: -215.731 where: short stacking energy: -102.964 Base-Backbone interact. energy: -0.428 local terms energy: -104.815394 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -143.779798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.779798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.779798 (E_RNA) where: Base-Base interactions energy: -58.077 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.599 local terms energy: -85.103590 where: bonds (distance) C4'-P energy: -25.287 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -594.887098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.887098 (E_RNA) where: Base-Base interactions energy: -438.126 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.031 local terms energy: -156.730710 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -30.696 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -22.007 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: 2, replica: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -583.322337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.322337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.322337 (E_RNA) where: Base-Base interactions energy: -431.882 where: short stacking energy: -163.611 Base-Backbone interact. energy: -0.000 local terms energy: -151.440040 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -593.738638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.738638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.738638 (E_RNA) where: Base-Base interactions energy: -427.603 where: short stacking energy: -168.578 Base-Backbone interact. energy: -0.000 local terms energy: -167.617460 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -34.625 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -27.543 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -582.702409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.702409 (E_RNA) where: Base-Base interactions energy: -425.863 where: short stacking energy: -163.336 Base-Backbone interact. energy: -0.003 local terms energy: -156.836324 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -31.198 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -51.132 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: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -578.227969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.227969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.227969 (E_RNA) where: Base-Base interactions energy: -429.202 where: short stacking energy: -166.443 Base-Backbone interact. energy: -0.001 local terms energy: -149.024765 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -23.517 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: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -514.246065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.246065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.246065 (E_RNA) where: Base-Base interactions energy: -370.897 where: short stacking energy: -137.278 Base-Backbone interact. energy: -0.808 local terms energy: -142.540684 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -42.573 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: 453 Temperature: 1.200000 Total energy: -494.057828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.057828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.057828 (E_RNA) where: Base-Base interactions energy: -350.442 where: short stacking energy: -138.029 Base-Backbone interact. energy: -1.315 local terms energy: -142.301177 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -25.261 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -35.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -309.868134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.868134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.868134 (E_RNA) where: Base-Base interactions energy: -207.779 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.746 local terms energy: -101.342718 where: bonds (distance) C4'-P energy: -25.942 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -290.089118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.089118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.089118 (E_RNA) where: Base-Base interactions energy: -190.231 where: short stacking energy: -78.829 Base-Backbone interact. energy: -0.188 local terms energy: -100.960568 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -14.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -129.460254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.460254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.460254 (E_RNA) where: Base-Base interactions energy: -48.568 where: short stacking energy: -39.145 Base-Backbone interact. energy: 5.315 local terms energy: -86.780185 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: 4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -593.406880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.406880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.406880 (E_RNA) where: Base-Base interactions energy: -434.009 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.001 local terms energy: -159.397030 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -23.537 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: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -596.075600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.075600 (E_RNA) where: Base-Base interactions energy: -435.861 where: short stacking energy: -165.698 Base-Backbone interact. energy: -0.001 local terms energy: -160.867780 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -29.296 flat angles P-C4'-P energy: -28.038 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -577.905410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.905410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.905410 (E_RNA) where: Base-Base interactions energy: -423.130 where: short stacking energy: -164.727 Base-Backbone interact. energy: -0.001 local terms energy: -154.774110 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -28.428 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -578.037878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.037878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.037878 (E_RNA) where: Base-Base interactions energy: -423.667 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.123 local terms energy: -155.749192 where: bonds (distance) C4'-P energy: -28.971 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -47.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -575.199466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.199466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199466 (E_RNA) where: Base-Base interactions energy: -419.213 where: short stacking energy: -151.067 Base-Backbone interact. energy: -0.043 local terms energy: -155.943543 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -46.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -502.199705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.199705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.199705 (E_RNA) where: Base-Base interactions energy: -361.627 where: short stacking energy: -135.398 Base-Backbone interact. energy: 0.964 local terms energy: -141.535863 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -32.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -508.277888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.277888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.277888 (E_RNA) where: Base-Base interactions energy: -380.290 where: short stacking energy: -142.163 Base-Backbone interact. energy: -1.495 local terms energy: -126.492757 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -297.885800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.885800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.885800 (E_RNA) where: Base-Base interactions energy: -192.963 where: short stacking energy: -93.138 Base-Backbone interact. energy: 1.283 local terms energy: -106.206048 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -14.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -289.666437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.666437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.666437 (E_RNA) where: Base-Base interactions energy: -180.042 where: short stacking energy: -85.814 Base-Backbone interact. energy: -0.579 local terms energy: -109.907955 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -16.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -142.595869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.595869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.595869 (E_RNA) where: Base-Base interactions energy: -75.944 where: short stacking energy: -36.202 Base-Backbone interact. energy: -0.498 local terms energy: -66.153968 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -16.536 flat angles P-C4'-P energy: -5.607 tors. eta vs tors. theta energy: 1.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -596.765487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.765487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.765487 (E_RNA) where: Base-Base interactions energy: -438.938 where: short stacking energy: -170.806 Base-Backbone interact. energy: -0.022 local terms energy: -157.805729 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -34.256 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.275 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -592.104620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.104620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.104620 (E_RNA) where: Base-Base interactions energy: -427.241 where: short stacking energy: -162.082 Base-Backbone interact. energy: -0.289 local terms energy: -164.575118 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -577.739385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.739385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.739385 (E_RNA) where: Base-Base interactions energy: -429.373 where: short stacking energy: -162.366 Base-Backbone interact. energy: -0.078 local terms energy: -148.288049 where: bonds (distance) C4'-P energy: -13.670 bonds (distance) P-C4' energy: -31.093 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -49.919 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: 4, replica: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -576.774678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.774678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.774678 (E_RNA) where: Base-Base interactions energy: -418.306 where: short stacking energy: -159.153 Base-Backbone interact. energy: -0.280 local terms energy: -158.305165 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -23.502 tors. eta vs tors. theta energy: -51.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -582.178002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.178002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.178002 (E_RNA) where: Base-Base interactions energy: -423.768 where: short stacking energy: -158.857 Base-Backbone interact. energy: -0.274 local terms energy: -158.136472 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -49.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -529.239759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.239759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.239759 (E_RNA) where: Base-Base interactions energy: -388.614 where: short stacking energy: -146.771 Base-Backbone interact. energy: 0.439 local terms energy: -141.065108 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -40.701 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: 7, replica: 9 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -506.968165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.968165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.968165 (E_RNA) where: Base-Base interactions energy: -378.274 where: short stacking energy: -139.705 Base-Backbone interact. energy: 0.971 local terms energy: -129.664450 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -31.869 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -305.503398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.503398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.503398 (E_RNA) where: Base-Base interactions energy: -185.890 where: short stacking energy: -97.284 Base-Backbone interact. energy: -0.210 local terms energy: -119.403514 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -298.991307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.991307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.991307 (E_RNA) where: Base-Base interactions energy: -184.371 where: short stacking energy: -93.422 Base-Backbone interact. energy: 0.451 local terms energy: -115.071726 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -19.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -130.631507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.631507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.631507 (E_RNA) where: Base-Base interactions energy: -54.284 where: short stacking energy: -40.773 Base-Backbone interact. energy: -0.565 local terms energy: -75.782178 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -7.158 tors. eta vs tors. theta energy: -3.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -594.807385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.807385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.807385 (E_RNA) where: Base-Base interactions energy: -434.400 where: short stacking energy: -167.199 Base-Backbone interact. energy: -0.239 local terms energy: -160.168434 where: bonds (distance) C4'-P energy: -28.383 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -46.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -601.078635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.078635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.078635 (E_RNA) where: Base-Base interactions energy: -438.174 where: short stacking energy: -168.719 Base-Backbone interact. energy: -0.041 local terms energy: -162.863018 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -49.899 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -586.871689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.871689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.871689 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.158 local terms energy: -165.993303 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -50.542 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: 4, replica: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -570.302151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.302151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.302151 (E_RNA) where: Base-Base interactions energy: -424.725 where: short stacking energy: -160.031 Base-Backbone interact. energy: -0.001 local terms energy: -145.576300 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -581.000877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.000877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.000877 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -159.887 Base-Backbone interact. energy: -0.041 local terms energy: -161.352749 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -49.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -525.493818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.493818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.493818 (E_RNA) where: Base-Base interactions energy: -375.832 where: short stacking energy: -144.853 Base-Backbone interact. energy: -1.152 local terms energy: -148.509412 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -40.595 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: 7, replica: 9 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -489.503324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.503324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.503324 (E_RNA) where: Base-Base interactions energy: -354.320 where: short stacking energy: -125.644 Base-Backbone interact. energy: 1.176 local terms energy: -136.358436 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -306.315410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.315410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.315410 (E_RNA) where: Base-Base interactions energy: -197.186 where: short stacking energy: -72.463 Base-Backbone interact. energy: 0.433 local terms energy: -109.562264 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -15.165 tors. eta vs tors. theta energy: -11.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -310.907191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.907191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.907191 (E_RNA) where: Base-Base interactions energy: -203.043 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.413 local terms energy: -107.450363 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -31.374 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -12.918 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: 456 Temperature: 1.350000 Total energy: -132.375072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.375072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.375072 (E_RNA) where: Base-Base interactions energy: -52.658 where: short stacking energy: -44.342 Base-Backbone interact. energy: -1.735 local terms energy: -77.981715 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -11.969 flat angles P-C4'-P energy: -11.211 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -583.547692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.547692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.547692 (E_RNA) where: Base-Base interactions energy: -432.395 where: short stacking energy: -161.891 Base-Backbone interact. energy: -0.042 local terms energy: -151.110939 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -21.087 tors. eta vs tors. theta energy: -46.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -589.072902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.072902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.072902 (E_RNA) where: Base-Base interactions energy: -437.757 where: short stacking energy: -168.748 Base-Backbone interact. energy: -0.004 local terms energy: -151.311426 where: bonds (distance) C4'-P energy: -16.975 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -32.059 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -47.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -591.653362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.653362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.653362 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -167.291 Base-Backbone interact. energy: -0.000 local terms energy: -159.267956 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -24.675 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: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -585.122965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.122965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.122965 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -165.755 Base-Backbone interact. energy: -0.001 local terms energy: -155.633398 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -49.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -567.344488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.344488 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -157.811 Base-Backbone interact. energy: -0.002 local terms energy: -142.795700 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.543 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -515.901151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.901151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.901151 (E_RNA) where: Base-Base interactions energy: -374.710 where: short stacking energy: -141.697 Base-Backbone interact. energy: 0.084 local terms energy: -142.362974 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -36.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -436.058970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.058970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.058970 (E_RNA) where: Base-Base interactions energy: -319.211 where: short stacking energy: -125.561 Base-Backbone interact. energy: 0.844 local terms energy: -117.691834 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -301.082157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.082157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.082157 (E_RNA) where: Base-Base interactions energy: -195.803 where: short stacking energy: -86.099 Base-Backbone interact. energy: -1.247 local terms energy: -104.032131 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -14.781 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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -290.129826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.129826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.129826 (E_RNA) where: Base-Base interactions energy: -182.947 where: short stacking energy: -84.395 Base-Backbone interact. energy: 1.088 local terms energy: -109.147589 where: bonds (distance) C4'-P energy: -28.999 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -11.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.877 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -121.876893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.876893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.876893 (E_RNA) where: Base-Base interactions energy: -34.273 where: short stacking energy: -29.810 Base-Backbone interact. energy: -0.495 local terms energy: -87.108957 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: 2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -594.737868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.737868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.737868 (E_RNA) where: Base-Base interactions energy: -431.373 where: short stacking energy: -161.829 Base-Backbone interact. energy: -0.041 local terms energy: -163.324041 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.645 tors. eta vs tors. theta energy: -49.601 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -586.360600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.360600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.360600 (E_RNA) where: Base-Base interactions energy: -423.748 where: short stacking energy: -156.897 Base-Backbone interact. energy: -0.000 local terms energy: -162.612706 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -27.648 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -46.652 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: 458 Temperature: 1.000000 Total energy: -597.183987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.183987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183987 (E_RNA) where: Base-Base interactions energy: -439.247 where: short stacking energy: -167.057 Base-Backbone interact. energy: -0.003 local terms energy: -157.933514 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -50.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -573.612780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.612780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.612780 (E_RNA) where: Base-Base interactions energy: -426.356 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.006 local terms energy: -147.250485 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -47.267 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: 5, replica: 8 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -511.512041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.512041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.512041 (E_RNA) where: Base-Base interactions energy: -377.795 where: short stacking energy: -146.232 Base-Backbone interact. energy: -0.159 local terms energy: -133.558383 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -570.593786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.593786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.593786 (E_RNA) where: Base-Base interactions energy: -429.952 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.290 local terms energy: -142.726226 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.374 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -439.655226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.655226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.655226 (E_RNA) where: Base-Base interactions energy: -316.733 where: short stacking energy: -121.747 Base-Backbone interact. energy: -1.615 local terms energy: -121.306509 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -314.570127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.570127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.570127 (E_RNA) where: Base-Base interactions energy: -203.571 where: short stacking energy: -101.155 Base-Backbone interact. energy: 2.142 local terms energy: -113.140573 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -17.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -269.917108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.917108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.917108 (E_RNA) where: Base-Base interactions energy: -176.739 where: short stacking energy: -79.551 Base-Backbone interact. energy: -0.240 local terms energy: -92.938105 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -27.155 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -9.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -142.702242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.702242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.702242 (E_RNA) where: Base-Base interactions energy: -56.231 where: short stacking energy: -52.448 Base-Backbone interact. energy: -0.492 local terms energy: -85.979096 where: bonds (distance) C4'-P energy: -30.453 bonds (distance) P-C4' energy: -28.074 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -600.762900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762900 (E_RNA) where: Base-Base interactions energy: -435.454 where: short stacking energy: -165.655 Base-Backbone interact. energy: -0.001 local terms energy: -165.423809 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -32.532 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -26.451 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: 0.117 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -593.939834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.939834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.939834 (E_RNA) where: Base-Base interactions energy: -434.625 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.009 local terms energy: -159.305765 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -592.354434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.354434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.354434 (E_RNA) where: Base-Base interactions energy: -433.583 where: short stacking energy: -165.444 Base-Backbone interact. energy: -0.486 local terms energy: -158.285282 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -29.667 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -22.728 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -574.641292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.641292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.641292 (E_RNA) where: Base-Base interactions energy: -426.851 where: short stacking energy: -159.205 Base-Backbone interact. energy: -0.002 local terms energy: -147.788713 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -512.165499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.165499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.165499 (E_RNA) where: Base-Base interactions energy: -369.859 where: short stacking energy: -137.329 Base-Backbone interact. energy: -0.770 local terms energy: -142.058770 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -16.736 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.522 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -577.675743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.675743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.675743 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.075 local terms energy: -146.417168 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -32.133 flat angles P-C4'-P energy: -19.889 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: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -453.417616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.417616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.417616 (E_RNA) where: Base-Base interactions energy: -339.573 where: short stacking energy: -127.199 Base-Backbone interact. energy: -0.752 local terms energy: -113.093480 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: -34.414 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: 459 Temperature: 1.250000 Total energy: -313.455275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.455275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.455275 (E_RNA) where: Base-Base interactions energy: -193.642 where: short stacking energy: -91.421 Base-Backbone interact. energy: -0.610 local terms energy: -119.203156 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -23.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -288.443054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.443054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.443054 (E_RNA) where: Base-Base interactions energy: -180.987 where: short stacking energy: -83.228 Base-Backbone interact. energy: -0.399 local terms energy: -107.057996 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -15.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -148.918747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.918747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.918747 (E_RNA) where: Base-Base interactions energy: -55.907 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.060 local terms energy: -93.374125 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -591.803617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.803617 (E_RNA) where: Base-Base interactions energy: -437.154 where: short stacking energy: -164.224 Base-Backbone interact. energy: -0.005 local terms energy: -154.644908 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -49.388 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: 2, replica: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -591.601663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.601663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.601663 (E_RNA) where: Base-Base interactions energy: -434.988 where: short stacking energy: -163.061 Base-Backbone interact. energy: -0.172 local terms energy: -156.441890 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -583.399656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.399656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.399656 (E_RNA) where: Base-Base interactions energy: -429.421 where: short stacking energy: -167.584 Base-Backbone interact. energy: -0.000 local terms energy: -153.978330 where: bonds (distance) C4'-P energy: -24.016 bonds (distance) P-C4' energy: -29.887 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -579.932538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.932538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.932538 (E_RNA) where: Base-Base interactions energy: -426.551 where: short stacking energy: -159.269 Base-Backbone interact. energy: -0.001 local terms energy: -153.380812 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -566.819789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.819789 (E_RNA) where: Base-Base interactions energy: -418.401 where: short stacking energy: -162.143 Base-Backbone interact. energy: -0.007 local terms energy: -148.411286 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -49.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -511.808920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.808920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808920 (E_RNA) where: Base-Base interactions energy: -376.588 where: short stacking energy: -130.823 Base-Backbone interact. energy: -0.958 local terms energy: -134.263597 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -35.339 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: 7, replica: 9 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -445.660927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.660927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.660927 (E_RNA) where: Base-Base interactions energy: -322.492 where: short stacking energy: -119.779 Base-Backbone interact. energy: -0.259 local terms energy: -122.910016 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -30.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -302.777022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.777022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.777022 (E_RNA) where: Base-Base interactions energy: -197.288 where: short stacking energy: -86.829 Base-Backbone interact. energy: 0.045 local terms energy: -105.533645 where: bonds (distance) C4'-P energy: -23.303 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -11.638 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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -284.783082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.783082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.783082 (E_RNA) where: Base-Base interactions energy: -195.907 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.351 local terms energy: -88.525187 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -4.596 tors. eta vs tors. theta energy: -12.151 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: 4 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -144.174301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.174301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.174301 (E_RNA) where: Base-Base interactions energy: -60.937 where: short stacking energy: -42.404 Base-Backbone interact. energy: -0.201 local terms energy: -85.751438 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: 4.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.715 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -598.399515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.399515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.399515 (E_RNA) where: Base-Base interactions energy: -432.959 where: short stacking energy: -167.085 Base-Backbone interact. energy: -0.166 local terms energy: -165.274687 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.540 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -51.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -598.317331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.317331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.317331 (E_RNA) where: Base-Base interactions energy: -437.157 where: short stacking energy: -166.843 Base-Backbone interact. energy: -0.000 local terms energy: -161.160154 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -48.986 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: 6 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -586.038566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.038566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.038566 (E_RNA) where: Base-Base interactions energy: -428.403 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.001 local terms energy: -157.634410 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -584.225852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.225852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.225852 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -163.420 Base-Backbone interact. energy: -0.001 local terms energy: -155.938395 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -33.471 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -567.570073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.570073 (E_RNA) where: Base-Base interactions energy: -428.157 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.003 local terms energy: -139.409858 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -511.497750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.497750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.497750 (E_RNA) where: Base-Base interactions energy: -387.136 where: short stacking energy: -146.880 Base-Backbone interact. energy: -0.382 local terms energy: -123.980199 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -40.516 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: 461 Temperature: 1.200000 Total energy: -483.471162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.471162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.471162 (E_RNA) where: Base-Base interactions energy: -352.997 where: short stacking energy: -128.741 Base-Backbone interact. energy: -1.767 local terms energy: -128.707486 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -29.141 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -34.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -324.851261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.851261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.851261 (E_RNA) where: Base-Base interactions energy: -210.942 where: short stacking energy: -105.873 Base-Backbone interact. energy: 0.307 local terms energy: -114.215895 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -23.498 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: 9, replica: 3 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -338.773560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.773560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.773560 (E_RNA) where: Base-Base interactions energy: -217.964 where: short stacking energy: -85.861 Base-Backbone interact. energy: -1.193 local terms energy: -119.616625 where: bonds (distance) C4'-P energy: -27.564 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -18.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -148.358853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.358853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.358853 (E_RNA) where: Base-Base interactions energy: -60.435 where: short stacking energy: -36.560 Base-Backbone interact. energy: 2.094 local terms energy: -90.017280 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -18.170 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -592.183945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.183945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.183945 (E_RNA) where: Base-Base interactions energy: -434.517 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.007 local terms energy: -157.659820 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -47.793 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: 2, replica: 10 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -600.470622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.470622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.470622 (E_RNA) where: Base-Base interactions energy: -436.871 where: short stacking energy: -166.047 Base-Backbone interact. energy: -0.124 local terms energy: -163.475611 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -49.694 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: 3, replica: 6 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -589.209528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.209528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.209528 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -166.069 Base-Backbone interact. energy: -0.005 local terms energy: -155.768022 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -586.849804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.849804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.849804 (E_RNA) where: Base-Base interactions energy: -428.286 where: short stacking energy: -163.063 Base-Backbone interact. energy: -0.000 local terms energy: -158.568160 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -23.428 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: 0.005 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -565.709752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.709752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.709752 (E_RNA) where: Base-Base interactions energy: -424.772 where: short stacking energy: -164.220 Base-Backbone interact. energy: -0.004 local terms energy: -140.933528 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -27.424 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -50.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -523.096884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.096884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.096884 (E_RNA) where: Base-Base interactions energy: -379.532 where: short stacking energy: -143.400 Base-Backbone interact. energy: -0.983 local terms energy: -142.582732 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -34.617 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: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -469.688574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.688574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.688574 (E_RNA) where: Base-Base interactions energy: -344.425 where: short stacking energy: -139.395 Base-Backbone interact. energy: -2.055 local terms energy: -123.209028 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -32.571 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -334.188779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.188779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.188779 (E_RNA) where: Base-Base interactions energy: -220.325 where: short stacking energy: -100.867 Base-Backbone interact. energy: -0.032 local terms energy: -113.831894 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -24.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -314.760383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.760383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.760383 (E_RNA) where: Base-Base interactions energy: -206.554 where: short stacking energy: -85.050 Base-Backbone interact. energy: -0.436 local terms energy: -108.840631 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -16.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -124.096587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.096587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.096587 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -27.422 Base-Backbone interact. energy: 2.379 local terms energy: -91.374554 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -1.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -586.534789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.534789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.534789 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -158.784 Base-Backbone interact. energy: -0.009 local terms energy: -156.695824 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -22.087 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: 2, replica: 10 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -601.637217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.637217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.637217 (E_RNA) where: Base-Base interactions energy: -432.215 where: short stacking energy: -164.382 Base-Backbone interact. energy: -0.002 local terms energy: -169.419520 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -51.664 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: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -582.550882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.550882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.550882 (E_RNA) where: Base-Base interactions energy: -422.439 where: short stacking energy: -162.532 Base-Backbone interact. energy: -0.013 local terms energy: -160.098930 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -30.733 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -591.822605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.822605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.822605 (E_RNA) where: Base-Base interactions energy: -429.077 where: short stacking energy: -165.597 Base-Backbone interact. energy: -0.041 local terms energy: -162.704360 where: bonds (distance) C4'-P energy: -27.825 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -565.294132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.294132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.294132 (E_RNA) where: Base-Base interactions energy: -410.511 where: short stacking energy: -152.125 Base-Backbone interact. energy: -0.011 local terms energy: -154.772343 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -49.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -490.721831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.721831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.721831 (E_RNA) where: Base-Base interactions energy: -346.806 where: short stacking energy: -128.540 Base-Backbone interact. energy: 0.417 local terms energy: -144.332436 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -36.537 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: 463 Temperature: 1.200000 Total energy: -503.754282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.754282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.754282 (E_RNA) where: Base-Base interactions energy: -363.659 where: short stacking energy: -132.683 Base-Backbone interact. energy: -0.612 local terms energy: -139.660238 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -36.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -349.429037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.429037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.429037 (E_RNA) where: Base-Base interactions energy: -245.776 where: short stacking energy: -114.458 Base-Backbone interact. energy: -0.344 local terms energy: -103.308774 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -29.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -315.571221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.571221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.571221 (E_RNA) where: Base-Base interactions energy: -206.444 where: short stacking energy: -89.471 Base-Backbone interact. energy: 0.918 local terms energy: -110.045248 where: bonds (distance) C4'-P energy: -25.632 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -14.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -124.164609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.164609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.164609 (E_RNA) where: Base-Base interactions energy: -50.656 where: short stacking energy: -35.194 Base-Backbone interact. energy: 0.816 local terms energy: -74.323683 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -0.148 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: 10 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -603.789977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.789977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.789977 (E_RNA) where: Base-Base interactions energy: -442.871 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.744 local terms energy: -160.174985 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.975 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: 2, replica: 1 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -585.901577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.901577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.901577 (E_RNA) where: Base-Base interactions energy: -426.848 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.003 local terms energy: -159.050410 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -49.563 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: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -588.369215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.369215 (E_RNA) where: Base-Base interactions energy: -426.371 where: short stacking energy: -159.849 Base-Backbone interact. energy: -0.321 local terms energy: -161.676551 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -583.229600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.229600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.229600 (E_RNA) where: Base-Base interactions energy: -428.299 where: short stacking energy: -164.001 Base-Backbone interact. energy: -0.008 local terms energy: -154.922621 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -30.868 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -48.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -563.400668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.400668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400668 (E_RNA) where: Base-Base interactions energy: -420.927 where: short stacking energy: -158.480 Base-Backbone interact. energy: -0.001 local terms energy: -142.473273 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -47.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -493.045449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.045449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.045449 (E_RNA) where: Base-Base interactions energy: -367.722 where: short stacking energy: -140.290 Base-Backbone interact. energy: -0.084 local terms energy: -125.239086 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -33.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -480.489593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.489593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.489593 (E_RNA) where: Base-Base interactions energy: -357.015 where: short stacking energy: -140.614 Base-Backbone interact. energy: 0.024 local terms energy: -123.498502 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -369.380478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.380478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.380478 (E_RNA) where: Base-Base interactions energy: -241.855 where: short stacking energy: -103.646 Base-Backbone interact. energy: -0.401 local terms energy: -127.124942 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -322.488772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.488772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.488772 (E_RNA) where: Base-Base interactions energy: -199.731 where: short stacking energy: -77.025 Base-Backbone interact. energy: -0.240 local terms energy: -122.517996 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -121.320060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.320060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.320060 (E_RNA) where: Base-Base interactions energy: -48.736 where: short stacking energy: -42.909 Base-Backbone interact. energy: 1.278 local terms energy: -73.862174 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -15.198 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -2.095 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: 10 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -610.724531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.724531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.724531 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -170.947 Base-Backbone interact. energy: -0.375 local terms energy: -163.058511 where: bonds (distance) C4'-P energy: -29.513 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -593.637238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.637238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.637238 (E_RNA) where: Base-Base interactions energy: -437.171 where: short stacking energy: -166.875 Base-Backbone interact. energy: -0.002 local terms energy: -156.465006 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.028 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -577.810467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.810467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.810467 (E_RNA) where: Base-Base interactions energy: -429.052 where: short stacking energy: -163.082 Base-Backbone interact. energy: -0.021 local terms energy: -148.737573 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -20.183 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: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -575.142796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.142796 (E_RNA) where: Base-Base interactions energy: -426.029 where: short stacking energy: -160.776 Base-Backbone interact. energy: -0.001 local terms energy: -150.453946 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -24.952 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: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -582.300460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.300460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.300460 (E_RNA) where: Base-Base interactions energy: -422.820 where: short stacking energy: -162.036 Base-Backbone interact. energy: -0.000 local terms energy: -159.632318 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -518.639299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.639299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.639299 (E_RNA) where: Base-Base interactions energy: -379.132 where: short stacking energy: -138.733 Base-Backbone interact. energy: 0.052 local terms energy: -139.559641 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -460.171825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.171825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.171825 (E_RNA) where: Base-Base interactions energy: -323.892 where: short stacking energy: -127.411 Base-Backbone interact. energy: -2.415 local terms energy: -133.864944 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -24.326 tors. eta vs tors. theta energy: -28.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -336.226831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.226831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.226831 (E_RNA) where: Base-Base interactions energy: -224.935 where: short stacking energy: -87.572 Base-Backbone interact. energy: 0.051 local terms energy: -111.342372 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -317.577299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.577299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.577299 (E_RNA) where: Base-Base interactions energy: -223.694 where: short stacking energy: -100.293 Base-Backbone interact. energy: 0.900 local terms energy: -94.782400 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -3.608 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -127.759398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.759398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.759398 (E_RNA) where: Base-Base interactions energy: -51.327 where: short stacking energy: -49.938 Base-Backbone interact. energy: -0.377 local terms energy: -76.055403 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -27.544 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -1.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -596.223915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.223915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.223915 (E_RNA) where: Base-Base interactions energy: -438.858 where: short stacking energy: -167.517 Base-Backbone interact. energy: -0.482 local terms energy: -156.883310 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -31.756 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -600.421285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.421285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.421285 (E_RNA) where: Base-Base interactions energy: -435.948 where: short stacking energy: -166.110 Base-Backbone interact. energy: -0.042 local terms energy: -164.430989 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -49.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -589.297544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.297544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.297544 (E_RNA) where: Base-Base interactions energy: -430.173 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.306 local terms energy: -159.031557 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -577.404729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.404729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.404729 (E_RNA) where: Base-Base interactions energy: -423.983 where: short stacking energy: -159.913 Base-Backbone interact. energy: -0.297 local terms energy: -153.124758 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -47.006 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: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -579.903692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.903692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.903692 (E_RNA) where: Base-Base interactions energy: -430.911 where: short stacking energy: -162.262 Base-Backbone interact. energy: -0.001 local terms energy: -148.991749 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -32.836 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -45.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -501.553614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.553614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.553614 (E_RNA) where: Base-Base interactions energy: -360.115 where: short stacking energy: -131.815 Base-Backbone interact. energy: -0.457 local terms energy: -143.242569 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.261 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -359.393918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.393918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.393918 (E_RNA) where: Base-Base interactions energy: -242.077 where: short stacking energy: -96.180 Base-Backbone interact. energy: -0.127 local terms energy: -117.190068 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -24.687 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -435.566967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.566967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.566967 (E_RNA) where: Base-Base interactions energy: -310.377 where: short stacking energy: -119.370 Base-Backbone interact. energy: -0.419 local terms energy: -124.771445 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -289.236033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.236033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.236033 (E_RNA) where: Base-Base interactions energy: -187.011 where: short stacking energy: -88.337 Base-Backbone interact. energy: 2.244 local terms energy: -104.469240 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -13.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -130.990303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.990303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.990303 (E_RNA) where: Base-Base interactions energy: -34.375 where: short stacking energy: -22.714 Base-Backbone interact. energy: -0.315 local terms energy: -96.300208 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -0.813 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: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -601.890835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.890835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.890835 (E_RNA) where: Base-Base interactions energy: -436.014 where: short stacking energy: -166.723 Base-Backbone interact. energy: -0.825 local terms energy: -165.051928 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -25.525 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -598.222784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.222784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.222784 (E_RNA) where: Base-Base interactions energy: -436.621 where: short stacking energy: -170.419 Base-Backbone interact. energy: -0.004 local terms energy: -161.597504 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -33.152 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -589.286163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.286163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.286163 (E_RNA) where: Base-Base interactions energy: -432.692 where: short stacking energy: -164.507 Base-Backbone interact. energy: -0.055 local terms energy: -156.539246 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -586.765831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765831 (E_RNA) where: Base-Base interactions energy: -431.697 where: short stacking energy: -166.403 Base-Backbone interact. energy: -0.042 local terms energy: -155.026918 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -556.912185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.912185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.912185 (E_RNA) where: Base-Base interactions energy: -407.795 where: short stacking energy: -156.269 Base-Backbone interact. energy: -0.007 local terms energy: -149.110779 where: bonds (distance) C4'-P energy: -27.449 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -16.755 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: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -498.698156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.698156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.698156 (E_RNA) where: Base-Base interactions energy: -370.046 where: short stacking energy: -140.770 Base-Backbone interact. energy: -0.405 local terms energy: -128.247113 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -371.603202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.603202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.603202 (E_RNA) where: Base-Base interactions energy: -245.710 where: short stacking energy: -106.525 Base-Backbone interact. energy: -0.146 local terms energy: -125.747539 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -454.572344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.572344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.572344 (E_RNA) where: Base-Base interactions energy: -314.090 where: short stacking energy: -122.380 Base-Backbone interact. energy: 2.998 local terms energy: -143.479977 where: bonds (distance) C4'-P energy: -28.218 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -33.380 flat angles P-C4'-P energy: -20.162 tors. eta vs tors. theta energy: -32.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -284.195105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.195105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.195105 (E_RNA) where: Base-Base interactions energy: -191.204 where: short stacking energy: -74.648 Base-Backbone interact. energy: 0.087 local terms energy: -93.078413 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -16.550 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: 467 Temperature: 1.350000 Total energy: -187.535314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.535314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.535314 (E_RNA) where: Base-Base interactions energy: -112.880 where: short stacking energy: -62.418 Base-Backbone interact. energy: 1.590 local terms energy: -76.245010 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.132 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -11.225 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: 10 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -606.885855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.885855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.885855 (E_RNA) where: Base-Base interactions energy: -442.518 where: short stacking energy: -167.438 Base-Backbone interact. energy: -0.042 local terms energy: -164.325656 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -27.226 tors. eta vs tors. theta energy: -49.812 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: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -591.011500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.011500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.011500 (E_RNA) where: Base-Base interactions energy: -427.095 where: short stacking energy: -165.121 Base-Backbone interact. energy: -0.000 local terms energy: -163.916082 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -597.916403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.916403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.916403 (E_RNA) where: Base-Base interactions energy: -429.158 where: short stacking energy: -164.948 Base-Backbone interact. energy: -0.003 local terms energy: -168.805548 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -27.278 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: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -574.765027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.765027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.765027 (E_RNA) where: Base-Base interactions energy: -426.112 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.053 local terms energy: -148.599491 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -20.625 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: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -558.052035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.052035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052035 (E_RNA) where: Base-Base interactions energy: -415.272 where: short stacking energy: -156.693 Base-Backbone interact. energy: -0.001 local terms energy: -142.779398 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -26.513 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -48.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -522.654049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.654049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.654049 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -141.458 Base-Backbone interact. energy: 0.832 local terms energy: -140.460111 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -438.517218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.517218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.517218 (E_RNA) where: Base-Base interactions energy: -309.042 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.409 local terms energy: -129.066103 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -21.456 tors. eta vs tors. theta energy: -30.844 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: 8, replica: 3 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -322.452281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.452281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.452281 (E_RNA) where: Base-Base interactions energy: -211.096 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.806 local terms energy: -110.549849 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -15.359 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: 9, replica: 5 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -302.180261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.180261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.180261 (E_RNA) where: Base-Base interactions energy: -199.041 where: short stacking energy: -97.541 Base-Backbone interact. energy: -0.217 local terms energy: -102.922506 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -13.198 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -22.634 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: 468 Temperature: 1.350000 Total energy: -203.010172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.010172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.010172 (E_RNA) where: Base-Base interactions energy: -112.373 where: short stacking energy: -61.714 Base-Backbone interact. energy: -0.320 local terms energy: -91.073802 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -8.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -607.470313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.470313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.470313 (E_RNA) where: Base-Base interactions energy: -440.064 where: short stacking energy: -167.289 Base-Backbone interact. energy: -0.041 local terms energy: -167.364625 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -50.229 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -597.772937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.772937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.772937 (E_RNA) where: Base-Base interactions energy: -433.311 where: short stacking energy: -169.477 Base-Backbone interact. energy: -0.830 local terms energy: -164.565972 where: bonds (distance) C4'-P energy: -28.675 bonds (distance) P-C4' energy: -30.315 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -24.032 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: 0.934 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -587.704485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.704485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.704485 (E_RNA) where: Base-Base interactions energy: -429.349 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.001 local terms energy: -158.354596 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -48.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -561.455063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.455063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.455063 (E_RNA) where: Base-Base interactions energy: -410.385 where: short stacking energy: -150.665 Base-Backbone interact. energy: -0.002 local terms energy: -151.068367 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -47.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -559.905193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.905193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905193 (E_RNA) where: Base-Base interactions energy: -416.439 where: short stacking energy: -155.220 Base-Backbone interact. energy: -0.001 local terms energy: -143.465242 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -21.422 tors. eta vs tors. theta energy: -45.229 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: 469 Temperature: 1.150000 Total energy: -505.727448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.727448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.727448 (E_RNA) where: Base-Base interactions energy: -362.767 where: short stacking energy: -135.324 Base-Backbone interact. energy: 0.728 local terms energy: -143.688786 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -37.598 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: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -456.113729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.113729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.113729 (E_RNA) where: Base-Base interactions energy: -328.582 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.531 local terms energy: -127.001390 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -317.893955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.893955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.893955 (E_RNA) where: Base-Base interactions energy: -203.488 where: short stacking energy: -87.696 Base-Backbone interact. energy: -1.591 local terms energy: -112.814867 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -21.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -301.657848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.657848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.657848 (E_RNA) where: Base-Base interactions energy: -200.611 where: short stacking energy: -96.805 Base-Backbone interact. energy: -0.188 local terms energy: -100.858488 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -12.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -258.924072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.924072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.924072 (E_RNA) where: Base-Base interactions energy: -172.974 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.118 local terms energy: -86.677456 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -606.980119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.980119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.980119 (E_RNA) where: Base-Base interactions energy: -442.296 where: short stacking energy: -168.589 Base-Backbone interact. energy: -0.002 local terms energy: -164.682031 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -51.073 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: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -584.856128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.856128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.856128 (E_RNA) where: Base-Base interactions energy: -437.508 where: short stacking energy: -162.173 Base-Backbone interact. energy: -0.002 local terms energy: -147.842742 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -26.521 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -21.817 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: 0.497 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -580.549457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.549457 (E_RNA) where: Base-Base interactions energy: -423.425 where: short stacking energy: -161.331 Base-Backbone interact. energy: -0.001 local terms energy: -157.329912 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -29.750 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -49.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -566.560041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.560041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.560041 (E_RNA) where: Base-Base interactions energy: -424.150 where: short stacking energy: -161.000 Base-Backbone interact. energy: -0.139 local terms energy: -142.271313 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -45.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -569.811533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.811533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.811533 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -156.150 Base-Backbone interact. energy: -0.000 local terms energy: -148.676258 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -46.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -501.238933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.238933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.238933 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.665 local terms energy: -128.826862 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -27.843 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: 470 Temperature: 1.200000 Total energy: -465.811642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.811642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.811642 (E_RNA) where: Base-Base interactions energy: -332.605 where: short stacking energy: -119.597 Base-Backbone interact. energy: -1.015 local terms energy: -132.191975 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -31.225 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: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -346.979234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.979234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.979234 (E_RNA) where: Base-Base interactions energy: -231.122 where: short stacking energy: -104.127 Base-Backbone interact. energy: -1.021 local terms energy: -114.835921 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -19.343 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -320.941471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.941471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.941471 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -90.897 Base-Backbone interact. energy: 0.443 local terms energy: -115.357426 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -17.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -284.703644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.703644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.703644 (E_RNA) where: Base-Base interactions energy: -190.205 where: short stacking energy: -81.763 Base-Backbone interact. energy: 2.148 local terms energy: -96.646747 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -17.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -605.788819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.788819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.788819 (E_RNA) where: Base-Base interactions energy: -433.909 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.001 local terms energy: -171.878880 where: bonds (distance) C4'-P energy: -31.260 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -51.646 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: 471 Temperature: 0.950000 Total energy: -587.882896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.882896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.882896 (E_RNA) where: Base-Base interactions energy: -436.256 where: short stacking energy: -165.850 Base-Backbone interact. energy: -0.002 local terms energy: -151.919795 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -24.572 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: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -587.943849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.943849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.943849 (E_RNA) where: Base-Base interactions energy: -435.586 where: short stacking energy: -162.954 Base-Backbone interact. energy: -0.000 local terms energy: -152.706214 where: bonds (distance) C4'-P energy: -18.014 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -27.421 tors. eta vs tors. theta energy: -49.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -578.215235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.215235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.215235 (E_RNA) where: Base-Base interactions energy: -428.006 where: short stacking energy: -162.739 Base-Backbone interact. energy: -0.418 local terms energy: -150.943344 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -46.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -563.985019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.985019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.985019 (E_RNA) where: Base-Base interactions energy: -424.032 where: short stacking energy: -153.783 Base-Backbone interact. energy: -0.009 local terms energy: -139.943680 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -26.412 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -44.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -502.884123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.884123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.884123 (E_RNA) where: Base-Base interactions energy: -370.923 where: short stacking energy: -140.097 Base-Backbone interact. energy: -0.558 local terms energy: -132.060439 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -468.210911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.210911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.210911 (E_RNA) where: Base-Base interactions energy: -336.795 where: short stacking energy: -127.374 Base-Backbone interact. energy: 0.430 local terms energy: -131.845433 where: bonds (distance) C4'-P energy: -26.008 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -32.001 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: 8, replica: 3 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -329.624063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.624063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.624063 (E_RNA) where: Base-Base interactions energy: -199.935 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.362 local terms energy: -129.326091 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -345.255227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.255227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.255227 (E_RNA) where: Base-Base interactions energy: -221.278 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.727 local terms energy: -123.250519 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -17.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -282.230169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.230169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.230169 (E_RNA) where: Base-Base interactions energy: -177.115 where: short stacking energy: -74.497 Base-Backbone interact. energy: -0.374 local terms energy: -104.741050 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -27.349 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -14.557 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: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -598.981619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.981619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.981619 (E_RNA) where: Base-Base interactions energy: -446.161 where: short stacking energy: -170.376 Base-Backbone interact. energy: -0.000 local terms energy: -152.820363 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -588.951068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.951068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.951068 (E_RNA) where: Base-Base interactions energy: -430.489 where: short stacking energy: -168.939 Base-Backbone interact. energy: -0.002 local terms energy: -159.660015 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -25.332 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: 1.200 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -578.352100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.352100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.352100 (E_RNA) where: Base-Base interactions energy: -429.355 where: short stacking energy: -158.365 Base-Backbone interact. energy: -0.124 local terms energy: -148.915300 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -578.475546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.475546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.475546 (E_RNA) where: Base-Base interactions energy: -428.791 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.005 local terms energy: -149.679431 where: bonds (distance) C4'-P energy: -31.649 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -561.664843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.664843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.664843 (E_RNA) where: Base-Base interactions energy: -414.581 where: short stacking energy: -157.698 Base-Backbone interact. energy: -0.002 local terms energy: -147.081448 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -27.656 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.990 tors. eta vs tors. theta energy: -44.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -514.101322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.101322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.101322 (E_RNA) where: Base-Base interactions energy: -376.739 where: short stacking energy: -141.548 Base-Backbone interact. energy: -0.324 local terms energy: -137.039069 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -36.060 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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -471.726754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.726754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.726754 (E_RNA) where: Base-Base interactions energy: -337.893 where: short stacking energy: -130.789 Base-Backbone interact. energy: -0.181 local terms energy: -133.652745 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -35.980 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: 3 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -316.700355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.700355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.700355 (E_RNA) where: Base-Base interactions energy: -211.489 where: short stacking energy: -85.963 Base-Backbone interact. energy: -0.314 local terms energy: -104.897148 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -11.042 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: 9, replica: 4 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -285.865602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.865602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.865602 (E_RNA) where: Base-Base interactions energy: -193.274 where: short stacking energy: -85.138 Base-Backbone interact. energy: -0.647 local terms energy: -91.944771 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -14.219 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: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -355.169161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.169161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.169161 (E_RNA) where: Base-Base interactions energy: -256.884 where: short stacking energy: -92.194 Base-Backbone interact. energy: -0.613 local terms energy: -97.672043 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -20.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -612.341441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.341441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.341441 (E_RNA) where: Base-Base interactions energy: -437.612 where: short stacking energy: -163.051 Base-Backbone interact. energy: -0.122 local terms energy: -174.607407 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -32.557 flat angles C4'-P-C4' energy: -31.535 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -52.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -588.573819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.573819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.573819 (E_RNA) where: Base-Base interactions energy: -428.837 where: short stacking energy: -167.086 Base-Backbone interact. energy: -0.004 local terms energy: -160.122026 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -50.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -587.239394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.239394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.239394 (E_RNA) where: Base-Base interactions energy: -425.620 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -161.618442 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.958 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -582.833896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.833896 (E_RNA) where: Base-Base interactions energy: -424.844 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.003 local terms energy: -157.986114 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -33.450 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -49.418 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: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -551.652865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.652865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.652865 (E_RNA) where: Base-Base interactions energy: -399.187 where: short stacking energy: -154.795 Base-Backbone interact. energy: -0.500 local terms energy: -151.966468 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.475 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -45.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -512.777073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.777073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.777073 (E_RNA) where: Base-Base interactions energy: -374.369 where: short stacking energy: -142.989 Base-Backbone interact. energy: -1.090 local terms energy: -137.318253 where: bonds (distance) C4'-P energy: -26.196 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -481.465963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.465963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.465963 (E_RNA) where: Base-Base interactions energy: -363.505 where: short stacking energy: -143.398 Base-Backbone interact. energy: 0.832 local terms energy: -118.793183 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -20.844 flat angles P-C4'-P energy: -19.469 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: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -366.638329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.638329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.638329 (E_RNA) where: Base-Base interactions energy: -255.786 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.172 local terms energy: -110.680460 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -309.329285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.329285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.329285 (E_RNA) where: Base-Base interactions energy: -197.088 where: short stacking energy: -90.151 Base-Backbone interact. energy: -0.118 local terms energy: -112.123563 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -17.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -378.486096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.486096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.486096 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -105.525 Base-Backbone interact. energy: 0.736 local terms energy: -111.215779 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -611.074500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.074500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.074500 (E_RNA) where: Base-Base interactions energy: -447.291 where: short stacking energy: -167.957 Base-Backbone interact. energy: -0.001 local terms energy: -163.783157 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -28.639 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -24.431 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -588.132805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.132805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.132805 (E_RNA) where: Base-Base interactions energy: -437.146 where: short stacking energy: -163.728 Base-Backbone interact. energy: -0.004 local terms energy: -150.982939 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -29.877 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -595.654271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.654271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.654271 (E_RNA) where: Base-Base interactions energy: -436.812 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.043 local terms energy: -159.035128 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -30.551 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -50.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -591.281522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.281522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.281522 (E_RNA) where: Base-Base interactions energy: -435.473 where: short stacking energy: -165.852 Base-Backbone interact. energy: -0.001 local terms energy: -155.807580 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -566.397653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.397653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.397653 (E_RNA) where: Base-Base interactions energy: -414.199 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.010 local terms energy: -152.188858 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -538.373265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.373265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.373265 (E_RNA) where: Base-Base interactions energy: -399.686 where: short stacking energy: -147.746 Base-Backbone interact. energy: 2.155 local terms energy: -140.842367 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -29.575 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -40.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -486.471391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.471391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.471391 (E_RNA) where: Base-Base interactions energy: -348.845 where: short stacking energy: -131.753 Base-Backbone interact. energy: -0.377 local terms energy: -137.249094 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -35.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -384.824940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.824940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.824940 (E_RNA) where: Base-Base interactions energy: -267.828 where: short stacking energy: -105.302 Base-Backbone interact. energy: 0.004 local terms energy: -117.000344 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -392.981438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.981438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.981438 (E_RNA) where: Base-Base interactions energy: -273.656 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.940 local terms energy: -118.385317 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -22.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -271.834936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.834936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.834936 (E_RNA) where: Base-Base interactions energy: -177.615 where: short stacking energy: -70.595 Base-Backbone interact. energy: 0.050 local terms energy: -94.270302 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -10.843 tors. eta vs tors. theta energy: -7.552 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: 10 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -608.327852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.327852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.327852 (E_RNA) where: Base-Base interactions energy: -439.313 where: short stacking energy: -161.502 Base-Backbone interact. energy: -0.000 local terms energy: -169.014650 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -25.924 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -595.374364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.374364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.374364 (E_RNA) where: Base-Base interactions energy: -437.473 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.281 local terms energy: -158.013341 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -589.449050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.449050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.449050 (E_RNA) where: Base-Base interactions energy: -433.560 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -158.500974 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -49.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.613 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -570.286426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.286426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.286426 (E_RNA) where: Base-Base interactions energy: -427.133 where: short stacking energy: -163.891 Base-Backbone interact. energy: -0.575 local terms energy: -142.577834 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -591.857609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.857609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.857609 (E_RNA) where: Base-Base interactions energy: -431.632 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.002 local terms energy: -160.223297 where: bonds (distance) C4'-P energy: -27.117 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -526.246632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.246632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.246632 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -148.228 Base-Backbone interact. energy: -0.211 local terms energy: -129.728636 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -38.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -475.633532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.633532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.633532 (E_RNA) where: Base-Base interactions energy: -346.020 where: short stacking energy: -127.833 Base-Backbone interact. energy: 0.664 local terms energy: -130.276776 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -21.703 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: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -451.352540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.352540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.352540 (E_RNA) where: Base-Base interactions energy: -323.384 where: short stacking energy: -121.479 Base-Backbone interact. energy: -0.559 local terms energy: -127.409943 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -32.222 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: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -390.312041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.312041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.312041 (E_RNA) where: Base-Base interactions energy: -277.791 where: short stacking energy: -112.143 Base-Backbone interact. energy: -0.302 local terms energy: -112.218927 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -18.289 tors. eta vs tors. theta energy: -23.316 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: 475 Temperature: 1.350000 Total energy: -253.237202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.237202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.237202 (E_RNA) where: Base-Base interactions energy: -166.776 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.179 local terms energy: -86.282725 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -11.654 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: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -600.334204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.334204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.334204 (E_RNA) where: Base-Base interactions energy: -435.497 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.003 local terms energy: -165.080864 where: bonds (distance) C4'-P energy: -29.916 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -582.208276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208276 (E_RNA) where: Base-Base interactions energy: -429.888 where: short stacking energy: -162.077 Base-Backbone interact. energy: -0.212 local terms energy: -152.109060 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -48.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -583.236141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.236141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.236141 (E_RNA) where: Base-Base interactions energy: -430.626 where: short stacking energy: -165.666 Base-Backbone interact. energy: -0.004 local terms energy: -152.605608 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.767 flat angles P-C4'-P energy: -24.012 tors. eta vs tors. theta energy: -49.126 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -600.449079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.449079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.449079 (E_RNA) where: Base-Base interactions energy: -436.381 where: short stacking energy: -162.264 Base-Backbone interact. energy: -0.000 local terms energy: -164.067528 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -569.089909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.089909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.089909 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -155.945 Base-Backbone interact. energy: -0.732 local terms energy: -150.927367 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -25.395 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: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -510.769100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.769100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.769100 (E_RNA) where: Base-Base interactions energy: -379.466 where: short stacking energy: -136.732 Base-Backbone interact. energy: -0.914 local terms energy: -130.388618 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -19.358 tors. eta vs tors. theta energy: -37.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -488.528814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.528814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.528814 (E_RNA) where: Base-Base interactions energy: -357.068 where: short stacking energy: -135.602 Base-Backbone interact. energy: -1.278 local terms energy: -130.182144 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -443.422951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.422951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.422951 (E_RNA) where: Base-Base interactions energy: -334.149 where: short stacking energy: -120.114 Base-Backbone interact. energy: -0.265 local terms energy: -109.008460 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -373.414237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.414237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.414237 (E_RNA) where: Base-Base interactions energy: -264.291 where: short stacking energy: -109.398 Base-Backbone interact. energy: -0.079 local terms energy: -110.772238 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.728 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -309.068431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.068431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.068431 (E_RNA) where: Base-Base interactions energy: -206.375 where: short stacking energy: -84.265 Base-Backbone interact. energy: -0.830 local terms energy: -101.863312 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.573 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: 1, replica: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -596.384594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.384594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.384594 (E_RNA) where: Base-Base interactions energy: -433.726 where: short stacking energy: -166.158 Base-Backbone interact. energy: -0.001 local terms energy: -162.690347 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -585.744420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744420 (E_RNA) where: Base-Base interactions energy: -435.157 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.289 local terms energy: -150.298415 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -34.262 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -47.217 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -577.421338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.421338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.421338 (E_RNA) where: Base-Base interactions energy: -418.309 where: short stacking energy: -155.674 Base-Backbone interact. energy: -0.003 local terms energy: -159.109286 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -48.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -577.900171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.900171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.900171 (E_RNA) where: Base-Base interactions energy: -425.405 where: short stacking energy: -157.313 Base-Backbone interact. energy: -0.001 local terms energy: -155.618827 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.125 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -577.557145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.557145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.557145 (E_RNA) where: Base-Base interactions energy: -414.742 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.005 local terms energy: -162.810450 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -31.607 flat angles C4'-P-C4' energy: -35.562 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -489.992351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.992351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.992351 (E_RNA) where: Base-Base interactions energy: -355.728 where: short stacking energy: -128.996 Base-Backbone interact. energy: 1.387 local terms energy: -135.650505 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -17.999 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: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -506.422817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.422817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.422817 (E_RNA) where: Base-Base interactions energy: -374.832 where: short stacking energy: -137.486 Base-Backbone interact. energy: 2.895 local terms energy: -134.485648 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -31.635 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -428.844729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.844729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.844729 (E_RNA) where: Base-Base interactions energy: -309.643 where: short stacking energy: -110.879 Base-Backbone interact. energy: -0.051 local terms energy: -121.627512 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -15.681 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -411.422564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.422564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.422564 (E_RNA) where: Base-Base interactions energy: -297.683 where: short stacking energy: -112.080 Base-Backbone interact. energy: -0.273 local terms energy: -113.466988 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -30.029 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -29.121 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: 477 Temperature: 1.350000 Total energy: -278.020106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.020106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.020106 (E_RNA) where: Base-Base interactions energy: -180.359 where: short stacking energy: -76.429 Base-Backbone interact. energy: -0.222 local terms energy: -97.439195 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -14.884 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: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -592.245627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.245627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.245627 (E_RNA) where: Base-Base interactions energy: -430.856 where: short stacking energy: -166.007 Base-Backbone interact. energy: -0.002 local terms energy: -161.387939 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -24.288 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: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -589.390002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390002 (E_RNA) where: Base-Base interactions energy: -433.096 where: short stacking energy: -161.012 Base-Backbone interact. energy: -0.001 local terms energy: -156.292913 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -28.477 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -22.494 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: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -589.187010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187010 (E_RNA) where: Base-Base interactions energy: -431.471 where: short stacking energy: -160.734 Base-Backbone interact. energy: -0.256 local terms energy: -157.459528 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -52.126 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: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -571.662445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.662445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.662445 (E_RNA) where: Base-Base interactions energy: -422.578 where: short stacking energy: -155.417 Base-Backbone interact. energy: -0.004 local terms energy: -149.080152 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -47.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -570.951892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.951892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.951892 (E_RNA) where: Base-Base interactions energy: -418.500 where: short stacking energy: -152.880 Base-Backbone interact. energy: -0.002 local terms energy: -156.691589 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -50.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.242 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -514.539413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.539413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.539413 (E_RNA) where: Base-Base interactions energy: -383.998 where: short stacking energy: -140.866 Base-Backbone interact. energy: 0.384 local terms energy: -130.925474 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -494.129509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.129509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.129509 (E_RNA) where: Base-Base interactions energy: -375.721 where: short stacking energy: -140.681 Base-Backbone interact. energy: -0.015 local terms energy: -118.393338 where: bonds (distance) C4'-P energy: -19.749 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -33.246 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: 5 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -426.226509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.226509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.226509 (E_RNA) where: Base-Base interactions energy: -307.054 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.041 local terms energy: -119.131712 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -27.349 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: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -410.013491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.013491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.013491 (E_RNA) where: Base-Base interactions energy: -283.519 where: short stacking energy: -126.881 Base-Backbone interact. energy: -0.042 local terms energy: -126.453391 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -31.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -305.782889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.782889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.782889 (E_RNA) where: Base-Base interactions energy: -189.106 where: short stacking energy: -85.179 Base-Backbone interact. energy: -0.449 local terms energy: -116.228151 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -21.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -602.009045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.009045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.009045 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -167.704 Base-Backbone interact. energy: -0.149 local terms energy: -168.531309 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -50.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -600.721320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721320 (E_RNA) where: Base-Base interactions energy: -433.900 where: short stacking energy: -162.202 Base-Backbone interact. energy: -0.006 local terms energy: -166.815258 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -35.950 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -52.073 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: 7 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -587.552134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.552134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.552134 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.003 local terms energy: -156.015258 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -45.918 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -582.805352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.805352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.805352 (E_RNA) where: Base-Base interactions energy: -426.911 where: short stacking energy: -163.661 Base-Backbone interact. energy: -0.002 local terms energy: -156.452472 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -51.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -580.614566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.614566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.614566 (E_RNA) where: Base-Base interactions energy: -429.059 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.001 local terms energy: -151.554123 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -22.010 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: 6, replica: 9 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -512.420505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.420505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.420505 (E_RNA) where: Base-Base interactions energy: -381.200 where: short stacking energy: -138.508 Base-Backbone interact. energy: -0.227 local terms energy: -130.993587 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -33.993 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: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -495.285951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.285951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.285951 (E_RNA) where: Base-Base interactions energy: -370.302 where: short stacking energy: -135.025 Base-Backbone interact. energy: 2.021 local terms energy: -127.005283 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -28.100 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -35.940 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: 3 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -404.929105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.929105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.929105 (E_RNA) where: Base-Base interactions energy: -283.208 where: short stacking energy: -113.317 Base-Backbone interact. energy: -0.355 local terms energy: -121.366078 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.914 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -25.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -392.434079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.434079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.434079 (E_RNA) where: Base-Base interactions energy: -291.089 where: short stacking energy: -107.731 Base-Backbone interact. energy: 0.921 local terms energy: -103.753502 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -19.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.488 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -352.046806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.046806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.046806 (E_RNA) where: Base-Base interactions energy: -230.042 where: short stacking energy: -104.194 Base-Backbone interact. energy: 0.899 local terms energy: -122.903647 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -26.698 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: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -606.436777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.436777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.436777 (E_RNA) where: Base-Base interactions energy: -438.518 where: short stacking energy: -166.210 Base-Backbone interact. energy: -0.001 local terms energy: -167.918425 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -49.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -589.737899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.737899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.737899 (E_RNA) where: Base-Base interactions energy: -435.176 where: short stacking energy: -164.653 Base-Backbone interact. energy: -0.416 local terms energy: -154.145943 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -20.024 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: 7 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -590.633644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.633644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.633644 (E_RNA) where: Base-Base interactions energy: -430.692 where: short stacking energy: -164.146 Base-Backbone interact. energy: -0.486 local terms energy: -159.476507 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -50.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -589.606862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.606862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.606862 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -166.341 Base-Backbone interact. energy: -0.000 local terms energy: -160.259687 where: bonds (distance) C4'-P energy: -28.163 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -50.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -573.874931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.874931 (E_RNA) where: Base-Base interactions energy: -418.923 where: short stacking energy: -159.976 Base-Backbone interact. energy: -0.002 local terms energy: -154.949219 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -31.836 flat angles P-C4'-P energy: -25.757 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: 6, replica: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -480.109080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.109080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.109080 (E_RNA) where: Base-Base interactions energy: -347.685 where: short stacking energy: -129.028 Base-Backbone interact. energy: -0.115 local terms energy: -132.308466 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -23.777 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -491.888492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.888492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.888492 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -135.910 Base-Backbone interact. energy: -0.263 local terms energy: -125.947036 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -34.431 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: 3 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -406.629298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.629298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.629298 (E_RNA) where: Base-Base interactions energy: -289.093 where: short stacking energy: -108.597 Base-Backbone interact. energy: 0.194 local terms energy: -117.729947 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -25.361 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: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -402.923784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.923784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.923784 (E_RNA) where: Base-Base interactions energy: -287.757 where: short stacking energy: -103.554 Base-Backbone interact. energy: -0.551 local terms energy: -114.615358 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -29.009 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: 480 Temperature: 1.350000 Total energy: -347.571874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.571874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.571874 (E_RNA) where: Base-Base interactions energy: -228.840 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.083 local terms energy: -118.649342 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -22.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -603.571330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.571330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.571330 (E_RNA) where: Base-Base interactions energy: -443.825 where: short stacking energy: -166.661 Base-Backbone interact. energy: -0.001 local terms energy: -159.744906 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -34.238 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -46.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -600.188581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.188581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.188581 (E_RNA) where: Base-Base interactions energy: -434.610 where: short stacking energy: -164.640 Base-Backbone interact. energy: -0.001 local terms energy: -165.577946 where: bonds (distance) C4'-P energy: -32.776 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -26.665 tors. eta vs tors. theta energy: -50.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -584.327037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.327037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.327037 (E_RNA) where: Base-Base interactions energy: -425.048 where: short stacking energy: -155.530 Base-Backbone interact. energy: -0.044 local terms energy: -160.473879 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -581.731744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.731744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.731744 (E_RNA) where: Base-Base interactions energy: -425.416 where: short stacking energy: -158.880 Base-Backbone interact. energy: -0.157 local terms energy: -156.158518 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -586.230555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.230555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.230555 (E_RNA) where: Base-Base interactions energy: -424.656 where: short stacking energy: -162.556 Base-Backbone interact. energy: -0.000 local terms energy: -161.573764 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -52.487 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: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -527.569138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.569138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.569138 (E_RNA) where: Base-Base interactions energy: -378.403 where: short stacking energy: -143.384 Base-Backbone interact. energy: -2.487 local terms energy: -147.032323 where: bonds (distance) C4'-P energy: -32.142 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -470.815847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.815847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.815847 (E_RNA) where: Base-Base interactions energy: -351.317 where: short stacking energy: -135.539 Base-Backbone interact. energy: -0.940 local terms energy: -118.558972 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -24.974 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -36.405 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: 8, replica: 3 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -467.961601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.961601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.961601 (E_RNA) where: Base-Base interactions energy: -346.915 where: short stacking energy: -131.197 Base-Backbone interact. energy: 3.344 local terms energy: -124.390760 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -18.466 tors. eta vs tors. theta energy: -30.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -408.520077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.520077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.520077 (E_RNA) where: Base-Base interactions energy: -293.692 where: short stacking energy: -110.352 Base-Backbone interact. energy: 1.657 local terms energy: -116.484472 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -27.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -353.690158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.690158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.690158 (E_RNA) where: Base-Base interactions energy: -248.923 where: short stacking energy: -101.281 Base-Backbone interact. energy: -0.083 local terms energy: -104.684868 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -26.569 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -603.940716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.940716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.940716 (E_RNA) where: Base-Base interactions energy: -434.843 where: short stacking energy: -160.249 Base-Backbone interact. energy: -0.002 local terms energy: -169.095676 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -50.897 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: 2, replica: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -593.653488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.653488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.653488 (E_RNA) where: Base-Base interactions energy: -427.028 where: short stacking energy: -161.860 Base-Backbone interact. energy: 0.017 local terms energy: -166.642560 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -52.086 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: 482 Temperature: 1.000000 Total energy: -589.431787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.431787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.431787 (E_RNA) where: Base-Base interactions energy: -426.793 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.001 local terms energy: -162.637928 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -578.474897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.474897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.474897 (E_RNA) where: Base-Base interactions energy: -423.504 where: short stacking energy: -155.453 Base-Backbone interact. energy: -0.498 local terms energy: -156.108586 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -30.419 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -23.750 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: 1.635 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -571.248178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.248178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.248178 (E_RNA) where: Base-Base interactions energy: -422.675 where: short stacking energy: -162.652 Base-Backbone interact. energy: -0.002 local terms energy: -148.571596 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -24.992 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -21.430 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: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -509.278897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.278897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.278897 (E_RNA) where: Base-Base interactions energy: -367.438 where: short stacking energy: -138.818 Base-Backbone interact. energy: -1.620 local terms energy: -140.221113 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -34.763 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -37.163 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: 7, replica: 3 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -497.503853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.503853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.503853 (E_RNA) where: Base-Base interactions energy: -372.255 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.129 local terms energy: -125.119150 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -36.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -466.454175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.454175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.454175 (E_RNA) where: Base-Base interactions energy: -349.285 where: short stacking energy: -125.308 Base-Backbone interact. energy: 0.800 local terms energy: -117.969557 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -429.009872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.009872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.009872 (E_RNA) where: Base-Base interactions energy: -302.980 where: short stacking energy: -113.459 Base-Backbone interact. energy: 1.803 local terms energy: -127.833633 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -26.378 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: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -297.211218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.211218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.211218 (E_RNA) where: Base-Base interactions energy: -199.949 where: short stacking energy: -81.312 Base-Backbone interact. energy: 0.638 local terms energy: -97.899845 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -600.950087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.950087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.950087 (E_RNA) where: Base-Base interactions energy: -435.127 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.005 local terms energy: -165.817943 where: bonds (distance) C4'-P energy: -28.728 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -593.117985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.117985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.117985 (E_RNA) where: Base-Base interactions energy: -430.792 where: short stacking energy: -165.422 Base-Backbone interact. energy: -0.628 local terms energy: -161.698870 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -26.187 tors. eta vs tors. theta energy: -47.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -588.625851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.625851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.625851 (E_RNA) where: Base-Base interactions energy: -430.720 where: short stacking energy: -166.444 Base-Backbone interact. energy: -0.005 local terms energy: -157.900280 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -51.038 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: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -590.155483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.155483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.155483 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -162.752 Base-Backbone interact. energy: -0.157 local terms energy: -160.024973 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -567.006286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.006286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.006286 (E_RNA) where: Base-Base interactions energy: -407.891 where: short stacking energy: -151.914 Base-Backbone interact. energy: -0.003 local terms energy: -159.112848 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -25.007 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: 6, replica: 3 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -513.965516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.965516 (E_RNA) where: Base-Base interactions energy: -372.724 where: short stacking energy: -142.135 Base-Backbone interact. energy: -0.670 local terms energy: -140.571808 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -39.317 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: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -491.572495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.572495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.572495 (E_RNA) where: Base-Base interactions energy: -362.735 where: short stacking energy: -135.711 Base-Backbone interact. energy: 0.477 local terms energy: -129.314292 where: bonds (distance) C4'-P energy: -25.351 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -13.169 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -454.243477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.243477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.243477 (E_RNA) where: Base-Base interactions energy: -331.109 where: short stacking energy: -120.771 Base-Backbone interact. energy: 0.299 local terms energy: -123.433951 where: bonds (distance) C4'-P energy: -25.815 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -29.402 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: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -464.041159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.041159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.041159 (E_RNA) where: Base-Base interactions energy: -326.457 where: short stacking energy: -123.201 Base-Backbone interact. energy: -0.936 local terms energy: -136.648508 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -29.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -283.788088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.788088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.788088 (E_RNA) where: Base-Base interactions energy: -183.471 where: short stacking energy: -76.205 Base-Backbone interact. energy: 0.828 local terms energy: -101.144662 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -13.308 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: 1, replica: 10 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -607.711219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.711219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.711219 (E_RNA) where: Base-Base interactions energy: -442.391 where: short stacking energy: -172.938 Base-Backbone interact. energy: -0.240 local terms energy: -165.080609 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -52.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -596.546409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.546409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546409 (E_RNA) where: Base-Base interactions energy: -425.670 where: short stacking energy: -164.421 Base-Backbone interact. energy: -0.042 local terms energy: -170.834377 where: bonds (distance) C4'-P energy: -31.451 bonds (distance) P-C4' energy: -33.350 flat angles C4'-P-C4' energy: -33.687 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -47.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -594.503223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.503223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.503223 (E_RNA) where: Base-Base interactions energy: -435.666 where: short stacking energy: -166.912 Base-Backbone interact. energy: -0.000 local terms energy: -158.837338 where: bonds (distance) C4'-P energy: -25.313 bonds (distance) P-C4' energy: -27.934 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -585.491415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.491415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.491415 (E_RNA) where: Base-Base interactions energy: -428.925 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.001 local terms energy: -156.565884 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -574.106267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.106267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.106267 (E_RNA) where: Base-Base interactions energy: -434.187 where: short stacking energy: -162.822 Base-Backbone interact. energy: -0.292 local terms energy: -140.011738 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.681 tors. eta vs tors. theta energy: -46.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -514.122107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.122107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.122107 (E_RNA) where: Base-Base interactions energy: -367.108 where: short stacking energy: -140.308 Base-Backbone interact. energy: -0.060 local terms energy: -146.954125 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -26.634 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -498.160852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.160852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.160852 (E_RNA) where: Base-Base interactions energy: -371.050 where: short stacking energy: -143.833 Base-Backbone interact. energy: -1.711 local terms energy: -125.400362 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -33.601 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: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -426.629681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.629681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.629681 (E_RNA) where: Base-Base interactions energy: -313.304 where: short stacking energy: -122.524 Base-Backbone interact. energy: -0.769 local terms energy: -112.556896 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -457.603541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.603541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.603541 (E_RNA) where: Base-Base interactions energy: -333.411 where: short stacking energy: -130.004 Base-Backbone interact. energy: -0.284 local terms energy: -123.908145 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -275.022802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.022802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.022802 (E_RNA) where: Base-Base interactions energy: -170.110 where: short stacking energy: -70.385 Base-Backbone interact. energy: -0.412 local terms energy: -104.500508 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -602.889063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.889063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.889063 (E_RNA) where: Base-Base interactions energy: -434.076 where: short stacking energy: -165.316 Base-Backbone interact. energy: -0.001 local terms energy: -168.812817 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -23.193 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -601.060631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.060631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.060631 (E_RNA) where: Base-Base interactions energy: -435.449 where: short stacking energy: -166.576 Base-Backbone interact. energy: -0.001 local terms energy: -165.610206 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -51.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -584.693352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.693352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.693352 (E_RNA) where: Base-Base interactions energy: -428.951 where: short stacking energy: -163.096 Base-Backbone interact. energy: -0.013 local terms energy: -155.729750 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -24.567 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -576.565139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.565139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.565139 (E_RNA) where: Base-Base interactions energy: -423.808 where: short stacking energy: -162.727 Base-Backbone interact. energy: -0.001 local terms energy: -153.906349 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -22.155 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: 1.150 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -572.329402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.329402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.329402 (E_RNA) where: Base-Base interactions energy: -420.578 where: short stacking energy: -160.222 Base-Backbone interact. energy: -0.011 local terms energy: -151.740124 where: bonds (distance) C4'-P energy: -27.368 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -22.710 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: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -524.588641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.588641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.588641 (E_RNA) where: Base-Base interactions energy: -381.818 where: short stacking energy: -137.351 Base-Backbone interact. energy: -0.881 local terms energy: -141.889185 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -29.527 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -502.502316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.502316 (E_RNA) where: Base-Base interactions energy: -362.934 where: short stacking energy: -147.998 Base-Backbone interact. energy: 0.420 local terms energy: -139.988444 where: bonds (distance) C4'-P energy: -27.696 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -470.596649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.596649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.596649 (E_RNA) where: Base-Base interactions energy: -346.771 where: short stacking energy: -131.635 Base-Backbone interact. energy: 0.058 local terms energy: -123.883551 where: bonds (distance) C4'-P energy: -23.741 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -403.167242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.167242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.167242 (E_RNA) where: Base-Base interactions energy: -276.195 where: short stacking energy: -97.141 Base-Backbone interact. energy: -0.494 local terms energy: -126.477925 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -25.537 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -24.275 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: 10, replica: 4 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -276.087577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.087577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.087577 (E_RNA) where: Base-Base interactions energy: -174.181 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.894 local terms energy: -101.012550 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -10.717 tors. eta vs tors. theta energy: -16.691 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: 1, replica: 10 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -610.083554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.083554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.083554 (E_RNA) where: Base-Base interactions energy: -444.670 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.000 local terms energy: -165.413624 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -49.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -603.664755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.664755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.664755 (E_RNA) where: Base-Base interactions energy: -436.945 where: short stacking energy: -171.392 Base-Backbone interact. energy: -0.045 local terms energy: -166.675653 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -33.542 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -18.728 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -580.300733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.300733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.300733 (E_RNA) where: Base-Base interactions energy: -431.060 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.042 local terms energy: -149.198819 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -34.098 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -574.494277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494277 (E_RNA) where: Base-Base interactions energy: -418.520 where: short stacking energy: -155.552 Base-Backbone interact. energy: -0.289 local terms energy: -155.685649 where: bonds (distance) C4'-P energy: -27.453 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -49.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -574.184280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.184280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.184280 (E_RNA) where: Base-Base interactions energy: -422.170 where: short stacking energy: -160.994 Base-Backbone interact. energy: -0.003 local terms energy: -152.011104 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -49.181 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: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -538.015324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.015324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.015324 (E_RNA) where: Base-Base interactions energy: -388.659 where: short stacking energy: -144.309 Base-Backbone interact. energy: 3.094 local terms energy: -152.450356 where: bonds (distance) C4'-P energy: -29.785 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -42.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -483.831409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.831409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.831409 (E_RNA) where: Base-Base interactions energy: -349.386 where: short stacking energy: -131.841 Base-Backbone interact. energy: 1.544 local terms energy: -135.988674 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -468.798552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.798552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.798552 (E_RNA) where: Base-Base interactions energy: -343.193 where: short stacking energy: -132.677 Base-Backbone interact. energy: -0.043 local terms energy: -125.563213 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -36.126 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: 9, replica: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -385.226658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.226658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.226658 (E_RNA) where: Base-Base interactions energy: -276.564 where: short stacking energy: -102.580 Base-Backbone interact. energy: -0.615 local terms energy: -108.046761 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -13.040 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: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -237.701216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.701216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.701216 (E_RNA) where: Base-Base interactions energy: -140.596 where: short stacking energy: -66.073 Base-Backbone interact. energy: 0.515 local terms energy: -97.620594 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -601.942887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.942887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.942887 (E_RNA) where: Base-Base interactions energy: -437.843 where: short stacking energy: -168.646 Base-Backbone interact. energy: -0.001 local terms energy: -164.099081 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -26.349 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: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -602.680838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.680838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680838 (E_RNA) where: Base-Base interactions energy: -432.722 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.122 local terms energy: -169.836694 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -35.600 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -52.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -590.603174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.603174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603174 (E_RNA) where: Base-Base interactions energy: -427.003 where: short stacking energy: -164.129 Base-Backbone interact. energy: -0.002 local terms energy: -163.597460 where: bonds (distance) C4'-P energy: -29.001 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -582.432408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.432408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432408 (E_RNA) where: Base-Base interactions energy: -422.358 where: short stacking energy: -160.130 Base-Backbone interact. energy: -0.000 local terms energy: -160.074297 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.700 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.491 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: 5, replica: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -583.959279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.959279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.959279 (E_RNA) where: Base-Base interactions energy: -425.469 where: short stacking energy: -163.193 Base-Backbone interact. energy: -0.004 local terms energy: -158.486378 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -26.853 tors. eta vs tors. theta energy: -49.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -525.188772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.188772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.188772 (E_RNA) where: Base-Base interactions energy: -393.656 where: short stacking energy: -140.481 Base-Backbone interact. energy: 1.480 local terms energy: -136.273249 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.260 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -474.730116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.730116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.730116 (E_RNA) where: Base-Base interactions energy: -347.660 where: short stacking energy: -127.228 Base-Backbone interact. energy: -1.400 local terms energy: -125.669923 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -28.819 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: 3 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -490.223298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.223298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.223298 (E_RNA) where: Base-Base interactions energy: -352.558 where: short stacking energy: -135.897 Base-Backbone interact. energy: -0.175 local terms energy: -137.489652 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -29.688 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -416.050617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.050617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.050617 (E_RNA) where: Base-Base interactions energy: -297.695 where: short stacking energy: -114.885 Base-Backbone interact. energy: 3.932 local terms energy: -122.287607 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -309.819551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.819551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.819551 (E_RNA) where: Base-Base interactions energy: -211.855 where: short stacking energy: -100.264 Base-Backbone interact. energy: 0.091 local terms energy: -98.055572 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -22.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -599.105576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.105576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.105576 (E_RNA) where: Base-Base interactions energy: -438.534 where: short stacking energy: -166.432 Base-Backbone interact. energy: -0.001 local terms energy: -160.571322 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -22.482 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -597.392974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.392974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.392974 (E_RNA) where: Base-Base interactions energy: -435.085 where: short stacking energy: -166.493 Base-Backbone interact. energy: -0.001 local terms energy: -162.306757 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -31.270 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -589.825668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.825668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.825668 (E_RNA) where: Base-Base interactions energy: -424.090 where: short stacking energy: -161.692 Base-Backbone interact. energy: -0.145 local terms energy: -165.831840 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -52.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -573.103742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.103742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.103742 (E_RNA) where: Base-Base interactions energy: -425.014 where: short stacking energy: -165.312 Base-Backbone interact. energy: -0.002 local terms energy: -148.281057 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -21.454 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: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -576.343796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.343796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.343796 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -161.298 Base-Backbone interact. energy: -0.077 local terms energy: -152.961357 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -517.984240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.984240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.984240 (E_RNA) where: Base-Base interactions energy: -380.315 where: short stacking energy: -136.714 Base-Backbone interact. energy: 2.056 local terms energy: -140.549753 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.501 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: 0.824 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -493.896413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.896413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.896413 (E_RNA) where: Base-Base interactions energy: -352.865 where: short stacking energy: -134.288 Base-Backbone interact. energy: -0.173 local terms energy: -140.858240 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.269 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -17.350 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: 8, replica: 9 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -453.936189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.936189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.936189 (E_RNA) where: Base-Base interactions energy: -327.143 where: short stacking energy: -128.119 Base-Backbone interact. energy: -1.249 local terms energy: -125.544360 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -21.814 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: 9, replica: 5 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -404.660426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.660426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.660426 (E_RNA) where: Base-Base interactions energy: -287.024 where: short stacking energy: -118.116 Base-Backbone interact. energy: 0.036 local terms energy: -117.672358 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -29.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -302.300525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.300525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.300525 (E_RNA) where: Base-Base interactions energy: -206.126 where: short stacking energy: -81.905 Base-Backbone interact. energy: -0.291 local terms energy: -95.883395 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -601.928321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.928321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.928321 (E_RNA) where: Base-Base interactions energy: -436.675 where: short stacking energy: -165.624 Base-Backbone interact. energy: -0.000 local terms energy: -165.253236 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -33.995 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -26.487 tors. eta vs tors. theta energy: -50.925 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -597.534630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.534630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.534630 (E_RNA) where: Base-Base interactions energy: -436.677 where: short stacking energy: -168.955 Base-Backbone interact. energy: -0.006 local terms energy: -160.851623 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -25.509 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -49.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -590.680743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.680743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.680743 (E_RNA) where: Base-Base interactions energy: -431.178 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.002 local terms energy: -159.500580 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: -50.961 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: 489 Temperature: 1.050000 Total energy: -572.555399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.555399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.555399 (E_RNA) where: Base-Base interactions energy: -423.591 where: short stacking energy: -168.421 Base-Backbone interact. energy: -0.001 local terms energy: -148.982319 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -576.856538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.856538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.856538 (E_RNA) where: Base-Base interactions energy: -428.498 where: short stacking energy: -163.742 Base-Backbone interact. energy: -0.002 local terms energy: -148.356664 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -491.336136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.336136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.336136 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -140.117 Base-Backbone interact. energy: -1.694 local terms energy: -129.618856 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -34.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -495.468718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.468718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.468718 (E_RNA) where: Base-Base interactions energy: -363.623 where: short stacking energy: -141.423 Base-Backbone interact. energy: -0.433 local terms energy: -131.412739 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -37.697 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: 8, replica: 9 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -458.924972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.924972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.924972 (E_RNA) where: Base-Base interactions energy: -319.631 where: short stacking energy: -121.563 Base-Backbone interact. energy: -0.229 local terms energy: -139.064955 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -29.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -387.655252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.655252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.655252 (E_RNA) where: Base-Base interactions energy: -267.850 where: short stacking energy: -98.045 Base-Backbone interact. energy: 0.023 local terms energy: -119.828027 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -20.413 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: 489 Temperature: 1.350000 Total energy: -293.943001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.943001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.943001 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -84.934 Base-Backbone interact. energy: -1.709 local terms energy: -96.775312 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -609.080435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.080435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.080435 (E_RNA) where: Base-Base interactions energy: -438.571 where: short stacking energy: -163.966 Base-Backbone interact. energy: -0.001 local terms energy: -170.508479 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -27.696 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: 2, replica: 2 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -600.121200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.121200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.121200 (E_RNA) where: Base-Base interactions energy: -438.565 where: short stacking energy: -168.258 Base-Backbone interact. energy: -0.001 local terms energy: -161.555067 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -27.861 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.914 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: 6 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -579.978605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.978605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.978605 (E_RNA) where: Base-Base interactions energy: -426.348 where: short stacking energy: -159.840 Base-Backbone interact. energy: -0.281 local terms energy: -155.189890 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -587.380686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.380686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.380686 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -163.095 Base-Backbone interact. energy: -0.290 local terms energy: -153.614041 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -575.538290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.538290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.538290 (E_RNA) where: Base-Base interactions energy: -414.668 where: short stacking energy: -160.650 Base-Backbone interact. energy: -0.001 local terms energy: -160.869577 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -35.475 flat angles C4'-P-C4' energy: -29.306 flat angles P-C4'-P energy: -23.414 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -512.167791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.167791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.167791 (E_RNA) where: Base-Base interactions energy: -380.861 where: short stacking energy: -135.100 Base-Backbone interact. energy: -0.125 local terms energy: -131.409934 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -491.547530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.547530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.547530 (E_RNA) where: Base-Base interactions energy: -361.983 where: short stacking energy: -145.727 Base-Backbone interact. energy: -0.435 local terms energy: -129.128955 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -17.666 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: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -446.937014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.937014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.937014 (E_RNA) where: Base-Base interactions energy: -318.138 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.181 local terms energy: -128.617752 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -31.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -416.528925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.528925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.528925 (E_RNA) where: Base-Base interactions energy: -312.816 where: short stacking energy: -113.542 Base-Backbone interact. energy: -0.454 local terms energy: -103.258915 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -11.756 tors. eta vs tors. theta energy: -28.225 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: 490 Temperature: 1.350000 Total energy: -272.807842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.807842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.807842 (E_RNA) where: Base-Base interactions energy: -195.316 where: short stacking energy: -84.843 Base-Backbone interact. energy: -1.011 local terms energy: -76.480750 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -3.130 tors. eta vs tors. theta energy: -14.087 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: 10 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -608.407349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.407349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.407349 (E_RNA) where: Base-Base interactions energy: -445.667 where: short stacking energy: -172.497 Base-Backbone interact. energy: -0.006 local terms energy: -162.734348 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -34.585 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -49.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -587.684726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.684726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.684726 (E_RNA) where: Base-Base interactions energy: -427.225 where: short stacking energy: -162.492 Base-Backbone interact. energy: -0.000 local terms energy: -160.459025 where: bonds (distance) C4'-P energy: -31.565 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -48.490 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: 3, replica: 6 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -588.258141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.258141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.258141 (E_RNA) where: Base-Base interactions energy: -427.414 where: short stacking energy: -165.239 Base-Backbone interact. energy: -0.002 local terms energy: -161.965916 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -22.712 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: 1.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -577.633280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633280 (E_RNA) where: Base-Base interactions energy: -422.990 where: short stacking energy: -163.286 Base-Backbone interact. energy: -0.044 local terms energy: -155.146973 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -566.958147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.958147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.958147 (E_RNA) where: Base-Base interactions energy: -425.691 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.001 local terms energy: -141.552699 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -21.059 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -497.870065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.870065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.870065 (E_RNA) where: Base-Base interactions energy: -354.311 where: short stacking energy: -129.664 Base-Backbone interact. energy: 0.138 local terms energy: -143.753613 where: bonds (distance) C4'-P energy: -31.124 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -17.400 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: 0.057 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -482.268058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.268058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.268058 (E_RNA) where: Base-Base interactions energy: -346.701 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.650 local terms energy: -134.916919 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -429.707659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.707659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.707659 (E_RNA) where: Base-Base interactions energy: -300.668 where: short stacking energy: -117.895 Base-Backbone interact. energy: -1.560 local terms energy: -127.479869 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -34.763 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: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -433.781125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.781125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.781125 (E_RNA) where: Base-Base interactions energy: -312.354 where: short stacking energy: -111.356 Base-Backbone interact. energy: 5.622 local terms energy: -127.049119 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -239.895545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.895545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.895545 (E_RNA) where: Base-Base interactions energy: -163.674 where: short stacking energy: -74.654 Base-Backbone interact. energy: -0.594 local terms energy: -75.627472 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -5.806 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: 492 Temperature: 0.900000 Total energy: -601.401305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.401305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.401305 (E_RNA) where: Base-Base interactions energy: -438.708 where: short stacking energy: -173.342 Base-Backbone interact. energy: -0.809 local terms energy: -161.884011 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -603.251437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.251437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.251437 (E_RNA) where: Base-Base interactions energy: -433.628 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.019 local terms energy: -170.106917 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -51.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -588.830857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.830857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.830857 (E_RNA) where: Base-Base interactions energy: -427.710 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.001 local terms energy: -161.122725 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -30.344 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -50.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -586.063023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.063023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.063023 (E_RNA) where: Base-Base interactions energy: -426.822 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.001 local terms energy: -159.239851 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.965 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: 5, replica: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -577.595907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.595907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.595907 (E_RNA) where: Base-Base interactions energy: -418.602 where: short stacking energy: -160.992 Base-Backbone interact. energy: -0.123 local terms energy: -159.908929 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -503.688893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.688893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.688893 (E_RNA) where: Base-Base interactions energy: -366.691 where: short stacking energy: -138.924 Base-Backbone interact. energy: -0.701 local terms energy: -136.296607 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -29.295 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -36.442 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: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -487.036459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.036459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.036459 (E_RNA) where: Base-Base interactions energy: -356.555 where: short stacking energy: -135.776 Base-Backbone interact. energy: -0.219 local terms energy: -130.262703 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -35.426 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: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -411.618123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.618123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.618123 (E_RNA) where: Base-Base interactions energy: -296.228 where: short stacking energy: -107.634 Base-Backbone interact. energy: 0.164 local terms energy: -115.553450 where: bonds (distance) C4'-P energy: -25.796 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -21.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -421.361294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.361294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.361294 (E_RNA) where: Base-Base interactions energy: -300.339 where: short stacking energy: -111.813 Base-Backbone interact. energy: -0.431 local terms energy: -120.591645 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -30.090 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: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -281.282361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.282361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.282361 (E_RNA) where: Base-Base interactions energy: -185.800 where: short stacking energy: -84.555 Base-Backbone interact. energy: 0.882 local terms energy: -96.363608 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -17.488 tors. eta vs tors. theta energy: -16.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -602.116174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.116174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.116174 (E_RNA) where: Base-Base interactions energy: -437.806 where: short stacking energy: -162.696 Base-Backbone interact. energy: -0.003 local terms energy: -164.306317 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -30.447 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -49.682 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: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -600.401263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.401263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.401263 (E_RNA) where: Base-Base interactions energy: -439.814 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.280 local terms energy: -160.799163 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -53.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -596.259366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.259366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.259366 (E_RNA) where: Base-Base interactions energy: -439.140 where: short stacking energy: -166.266 Base-Backbone interact. energy: -0.001 local terms energy: -158.551968 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -22.530 tors. eta vs tors. theta energy: -51.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.433 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -592.281705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.281705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.281705 (E_RNA) where: Base-Base interactions energy: -440.619 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.041 local terms energy: -151.628672 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -586.308001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.308001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.308001 (E_RNA) where: Base-Base interactions energy: -430.782 where: short stacking energy: -170.681 Base-Backbone interact. energy: -0.041 local terms energy: -155.485005 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -25.926 tors. eta vs tors. theta energy: -50.341 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: 3 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -496.284333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.284333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.284333 (E_RNA) where: Base-Base interactions energy: -371.238 where: short stacking energy: -138.471 Base-Backbone interact. energy: -0.735 local terms energy: -124.311243 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -33.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -487.123360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.123360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.123360 (E_RNA) where: Base-Base interactions energy: -365.174 where: short stacking energy: -134.716 Base-Backbone interact. energy: -0.194 local terms energy: -122.312506 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -409.226616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.226616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.226616 (E_RNA) where: Base-Base interactions energy: -301.333 where: short stacking energy: -121.255 Base-Backbone interact. energy: 3.331 local terms energy: -111.224407 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -34.325 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: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -415.768216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.768216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.768216 (E_RNA) where: Base-Base interactions energy: -299.863 where: short stacking energy: -111.496 Base-Backbone interact. energy: 1.099 local terms energy: -117.003856 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -23.480 flat angles P-C4'-P energy: -16.077 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: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -279.369353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.369353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.369353 (E_RNA) where: Base-Base interactions energy: -189.044 where: short stacking energy: -67.410 Base-Backbone interact. energy: -0.313 local terms energy: -90.012741 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -6.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -610.236824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.236824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.236824 (E_RNA) where: Base-Base interactions energy: -450.190 where: short stacking energy: -173.776 Base-Backbone interact. energy: -0.002 local terms energy: -160.044720 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -50.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -595.090772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.090772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.090772 (E_RNA) where: Base-Base interactions energy: -427.609 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.002 local terms energy: -167.479501 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -35.904 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -589.637940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.637940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.637940 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -162.827 Base-Backbone interact. energy: 0.580 local terms energy: -167.551885 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -26.334 tors. eta vs tors. theta energy: -52.233 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: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -580.682285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.682285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.682285 (E_RNA) where: Base-Base interactions energy: -422.452 where: short stacking energy: -156.516 Base-Backbone interact. energy: -0.478 local terms energy: -157.751799 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -51.286 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: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -572.000643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.000643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.000643 (E_RNA) where: Base-Base interactions energy: -421.879 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.048 local terms energy: -150.213561 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -494.264086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.264086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.264086 (E_RNA) where: Base-Base interactions energy: -355.703 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.131 local terms energy: -138.429854 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -39.223 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: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -492.966415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.966415 (E_RNA) where: Base-Base interactions energy: -359.341 where: short stacking energy: -136.414 Base-Backbone interact. energy: -1.564 local terms energy: -132.601756 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -407.998433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.998433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.998433 (E_RNA) where: Base-Base interactions energy: -290.556 where: short stacking energy: -111.003 Base-Backbone interact. energy: -0.462 local terms energy: -116.980243 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -20.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -410.018046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.018046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.018046 (E_RNA) where: Base-Base interactions energy: -300.950 where: short stacking energy: -115.023 Base-Backbone interact. energy: -0.767 local terms energy: -108.301313 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -24.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -290.950264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.950264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.950264 (E_RNA) where: Base-Base interactions energy: -182.424 where: short stacking energy: -83.677 Base-Backbone interact. energy: -0.432 local terms energy: -108.094285 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -20.643 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: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -603.583046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.583046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.583046 (E_RNA) where: Base-Base interactions energy: -443.085 where: short stacking energy: -170.050 Base-Backbone interact. energy: -0.003 local terms energy: -161.665394 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -590.637919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.637919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.637919 (E_RNA) where: Base-Base interactions energy: -427.844 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.156 local terms energy: -162.637783 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -35.106 flat angles P-C4'-P energy: -23.247 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: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -586.374237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.374237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.374237 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -167.368 Base-Backbone interact. energy: -0.631 local terms energy: -155.872151 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -580.415864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.415864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.415864 (E_RNA) where: Base-Base interactions energy: -424.348 where: short stacking energy: -163.554 Base-Backbone interact. energy: -0.020 local terms energy: -156.046952 where: bonds (distance) C4'-P energy: -24.663 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -23.096 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: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -585.689088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.689088 (E_RNA) where: Base-Base interactions energy: -425.032 where: short stacking energy: -161.696 Base-Backbone interact. energy: -0.006 local terms energy: -160.651561 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -510.748301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.748301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.748301 (E_RNA) where: Base-Base interactions energy: -367.760 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.273 local terms energy: -142.715829 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -29.033 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -490.078913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.078913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.078913 (E_RNA) where: Base-Base interactions energy: -362.657 where: short stacking energy: -135.079 Base-Backbone interact. energy: -0.099 local terms energy: -127.322418 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -425.342566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.342566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.342566 (E_RNA) where: Base-Base interactions energy: -311.896 where: short stacking energy: -120.433 Base-Backbone interact. energy: -0.455 local terms energy: -112.992010 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -29.135 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: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -412.910692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.910692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.910692 (E_RNA) where: Base-Base interactions energy: -301.306 where: short stacking energy: -109.970 Base-Backbone interact. energy: 0.121 local terms energy: -111.725957 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -25.891 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: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -291.476237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.476237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.476237 (E_RNA) where: Base-Base interactions energy: -194.518 where: short stacking energy: -94.191 Base-Backbone interact. energy: -0.113 local terms energy: -96.845395 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -599.074701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.074701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.074701 (E_RNA) where: Base-Base interactions energy: -435.381 where: short stacking energy: -163.979 Base-Backbone interact. energy: -0.002 local terms energy: -163.691496 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.107 flat angles P-C4'-P energy: -23.956 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: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -584.699112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.699112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.699112 (E_RNA) where: Base-Base interactions energy: -428.499 where: short stacking energy: -161.325 Base-Backbone interact. energy: -0.002 local terms energy: -156.588356 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.390 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -580.446970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.446970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.446970 (E_RNA) where: Base-Base interactions energy: -424.130 where: short stacking energy: -164.548 Base-Backbone interact. energy: -0.004 local terms energy: -156.312514 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -27.440 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -581.541224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.541224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.541224 (E_RNA) where: Base-Base interactions energy: -423.398 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.000 local terms energy: -158.732288 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -49.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -584.740897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.740897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.740897 (E_RNA) where: Base-Base interactions energy: -424.502 where: short stacking energy: -161.211 Base-Backbone interact. energy: -0.003 local terms energy: -160.236309 where: bonds (distance) C4'-P energy: -28.694 bonds (distance) P-C4' energy: -31.368 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -19.585 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: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -479.273571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.273571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.273571 (E_RNA) where: Base-Base interactions energy: -358.463 where: short stacking energy: -140.464 Base-Backbone interact. energy: -0.006 local terms energy: -120.805335 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -484.843537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.843537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.843537 (E_RNA) where: Base-Base interactions energy: -354.772 where: short stacking energy: -130.719 Base-Backbone interact. energy: -0.690 local terms energy: -129.381049 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -38.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -437.421946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.421946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.421946 (E_RNA) where: Base-Base interactions energy: -325.760 where: short stacking energy: -123.958 Base-Backbone interact. energy: -0.552 local terms energy: -111.110392 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -391.864409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.864409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.864409 (E_RNA) where: Base-Base interactions energy: -284.472 where: short stacking energy: -104.530 Base-Backbone interact. energy: -1.973 local terms energy: -105.419724 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -22.714 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: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -265.102920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.102920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.102920 (E_RNA) where: Base-Base interactions energy: -175.381 where: short stacking energy: -75.576 Base-Backbone interact. energy: 0.185 local terms energy: -89.907037 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -8.288 tors. eta vs tors. theta energy: -11.398 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: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -600.025723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.025723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.025723 (E_RNA) where: Base-Base interactions energy: -434.694 where: short stacking energy: -163.261 Base-Backbone interact. energy: -0.001 local terms energy: -166.140517 where: bonds (distance) C4'-P energy: -31.414 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -48.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -583.976782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.976782 (E_RNA) where: Base-Base interactions energy: -425.484 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.001 local terms energy: -158.491893 where: bonds (distance) C4'-P energy: -23.746 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -34.594 flat angles P-C4'-P energy: -22.885 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: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -589.491065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.491065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.491065 (E_RNA) where: Base-Base interactions energy: -436.029 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.002 local terms energy: -153.460191 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -50.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -586.133421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.133421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.133421 (E_RNA) where: Base-Base interactions energy: -432.480 where: short stacking energy: -167.142 Base-Backbone interact. energy: -0.042 local terms energy: -153.611985 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -32.691 flat angles P-C4'-P energy: -22.558 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: 5, replica: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -577.579184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.579184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.579184 (E_RNA) where: Base-Base interactions energy: -416.772 where: short stacking energy: -162.008 Base-Backbone interact. energy: -0.006 local terms energy: -161.757790 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -50.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -497.162235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.162235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.162235 (E_RNA) where: Base-Base interactions energy: -367.220 where: short stacking energy: -137.230 Base-Backbone interact. energy: -0.485 local terms energy: -130.371088 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -478.668314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.668314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.668314 (E_RNA) where: Base-Base interactions energy: -339.576 where: short stacking energy: -127.298 Base-Backbone interact. energy: -0.623 local terms energy: -138.469420 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -29.169 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -408.687608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.687608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.687608 (E_RNA) where: Base-Base interactions energy: -301.626 where: short stacking energy: -111.252 Base-Backbone interact. energy: -0.679 local terms energy: -106.383039 where: bonds (distance) C4'-P energy: -27.049 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -28.100 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: 9, replica: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -404.329699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.329699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.329699 (E_RNA) where: Base-Base interactions energy: -287.322 where: short stacking energy: -103.023 Base-Backbone interact. energy: -0.353 local terms energy: -116.654619 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -19.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -320.456868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.456868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.456868 (E_RNA) where: Base-Base interactions energy: -214.498 where: short stacking energy: -89.776 Base-Backbone interact. energy: 2.179 local terms energy: -108.137882 where: bonds (distance) C4'-P energy: -27.331 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -601.043308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.043308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.043308 (E_RNA) where: Base-Base interactions energy: -437.654 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.001 local terms energy: -163.388887 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -32.028 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -25.626 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: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -588.461604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.461604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.461604 (E_RNA) where: Base-Base interactions energy: -433.364 where: short stacking energy: -164.742 Base-Backbone interact. energy: -0.001 local terms energy: -155.097001 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -48.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -595.524868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.524868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.524868 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.213 local terms energy: -160.216787 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -33.128 flat angles P-C4'-P energy: -23.103 tors. eta vs tors. theta energy: -49.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -573.290030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.290030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.290030 (E_RNA) where: Base-Base interactions energy: -420.656 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.001 local terms energy: -152.632716 where: bonds (distance) C4'-P energy: -28.298 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -22.343 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: 5, replica: 6 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -574.882590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.882590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882590 (E_RNA) where: Base-Base interactions energy: -425.085 where: short stacking energy: -160.175 Base-Backbone interact. energy: -0.001 local terms energy: -149.796477 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -51.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -518.850503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.850503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.850503 (E_RNA) where: Base-Base interactions energy: -377.380 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.534 local terms energy: -140.935911 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -483.001328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.001328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.001328 (E_RNA) where: Base-Base interactions energy: -342.783 where: short stacking energy: -136.505 Base-Backbone interact. energy: 0.202 local terms energy: -140.420958 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -409.099815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.099815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.099815 (E_RNA) where: Base-Base interactions energy: -303.485 where: short stacking energy: -108.547 Base-Backbone interact. energy: 1.465 local terms energy: -107.079979 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -22.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -407.387403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.387403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.387403 (E_RNA) where: Base-Base interactions energy: -296.862 where: short stacking energy: -107.932 Base-Backbone interact. energy: -0.600 local terms energy: -109.924910 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -311.610127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.610127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.610127 (E_RNA) where: Base-Base interactions energy: -203.902 where: short stacking energy: -92.896 Base-Backbone interact. energy: 0.419 local terms energy: -108.127377 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -18.661 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: 499 Temperature: 0.900000 Total energy: -605.503706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.503706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.503706 (E_RNA) where: Base-Base interactions energy: -436.966 where: short stacking energy: -169.238 Base-Backbone interact. energy: -0.124 local terms energy: -168.578206 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -34.843 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -51.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -601.498343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.498343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.498343 (E_RNA) where: Base-Base interactions energy: -431.802 where: short stacking energy: -171.004 Base-Backbone interact. energy: -0.075 local terms energy: -169.620635 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -582.822847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.822847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.822847 (E_RNA) where: Base-Base interactions energy: -419.052 where: short stacking energy: -155.307 Base-Backbone interact. energy: -0.000 local terms energy: -163.770638 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -589.462334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462334 (E_RNA) where: Base-Base interactions energy: -425.114 where: short stacking energy: -154.737 Base-Backbone interact. energy: -0.706 local terms energy: -163.642358 where: bonds (distance) C4'-P energy: -28.967 bonds (distance) P-C4' energy: -28.462 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -50.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -582.690097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.690097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.690097 (E_RNA) where: Base-Base interactions energy: -421.414 where: short stacking energy: -157.926 Base-Backbone interact. energy: -0.583 local terms energy: -160.693077 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -48.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -493.653392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.653392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.653392 (E_RNA) where: Base-Base interactions energy: -350.652 where: short stacking energy: -136.865 Base-Backbone interact. energy: -0.495 local terms energy: -142.506444 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -39.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -510.061360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.061360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.061360 (E_RNA) where: Base-Base interactions energy: -368.295 where: short stacking energy: -137.133 Base-Backbone interact. energy: -1.133 local terms energy: -140.632575 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -25.841 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -421.346490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.346490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.346490 (E_RNA) where: Base-Base interactions energy: -304.201 where: short stacking energy: -121.542 Base-Backbone interact. energy: -0.871 local terms energy: -116.275041 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -403.880503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.880503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.880503 (E_RNA) where: Base-Base interactions energy: -301.816 where: short stacking energy: -102.481 Base-Backbone interact. energy: -0.466 local terms energy: -101.598087 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -18.671 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -26.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -296.513764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.513764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.513764 (E_RNA) where: Base-Base interactions energy: -193.237 where: short stacking energy: -82.192 Base-Backbone interact. energy: 0.520 local terms energy: -103.797647 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -17.744 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: 1 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -602.376487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.376487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.376487 (E_RNA) where: Base-Base interactions energy: -444.085 where: short stacking energy: -172.671 Base-Backbone interact. energy: -0.122 local terms energy: -160.786156 where: bonds (distance) C4'-P energy: -27.592 bonds (distance) P-C4' energy: -31.031 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -597.406475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.406475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.406475 (E_RNA) where: Base-Base interactions energy: -436.599 where: short stacking energy: -165.555 Base-Backbone interact. energy: -0.331 local terms energy: -161.079089 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -591.862035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.862035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.862035 (E_RNA) where: Base-Base interactions energy: -425.795 where: short stacking energy: -160.438 Base-Backbone interact. energy: -0.003 local terms energy: -166.063476 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -584.454770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.454770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.454770 (E_RNA) where: Base-Base interactions energy: -425.553 where: short stacking energy: -163.388 Base-Backbone interact. energy: -0.278 local terms energy: -158.623755 where: bonds (distance) C4'-P energy: -29.144 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.511 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: 10 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -576.551045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.551045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.551045 (E_RNA) where: Base-Base interactions energy: -421.522 where: short stacking energy: -162.676 Base-Backbone interact. energy: -0.132 local terms energy: -154.897267 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -15.873 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: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -480.873336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.873336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.873336 (E_RNA) where: Base-Base interactions energy: -355.790 where: short stacking energy: -135.423 Base-Backbone interact. energy: -0.144 local terms energy: -124.939302 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -509.527082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.527082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.527082 (E_RNA) where: Base-Base interactions energy: -372.698 where: short stacking energy: -136.629 Base-Backbone interact. energy: 1.962 local terms energy: -138.790160 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -33.080 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -34.681 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: 8, replica: 5 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -419.674062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.674062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.674062 (E_RNA) where: Base-Base interactions energy: -302.314 where: short stacking energy: -113.665 Base-Backbone interact. energy: -0.036 local terms energy: -117.323401 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -24.195 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -25.958 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: 9, replica: 9 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -404.936118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.936118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.936118 (E_RNA) where: Base-Base interactions energy: -302.810 where: short stacking energy: -109.960 Base-Backbone interact. energy: -0.876 local terms energy: -101.249910 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -294.761086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.761086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.761086 (E_RNA) where: Base-Base interactions energy: -195.495 where: short stacking energy: -85.812 Base-Backbone interact. energy: 0.329 local terms energy: -99.595679 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -19.853 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -18.059 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: 1 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -599.203140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.203140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.203140 (E_RNA) where: Base-Base interactions energy: -431.184 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.002 local terms energy: -168.017340 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -33.659 flat angles C4'-P-C4' energy: -31.262 flat angles P-C4'-P energy: -26.312 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: 2, replica: 6 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -607.407972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.407972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407972 (E_RNA) where: Base-Base interactions energy: -438.466 where: short stacking energy: -166.464 Base-Backbone interact. energy: -0.041 local terms energy: -169.401768 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -51.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -595.436404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.436404 (E_RNA) where: Base-Base interactions energy: -433.981 where: short stacking energy: -166.439 Base-Backbone interact. energy: -0.001 local terms energy: -162.655823 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -52.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -576.311525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.311525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.311525 (E_RNA) where: Base-Base interactions energy: -418.476 where: short stacking energy: -159.555 Base-Backbone interact. energy: -0.004 local terms energy: -157.831906 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -31.561 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -571.533869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.533869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.533869 (E_RNA) where: Base-Base interactions energy: -414.783 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.001 local terms energy: -156.749721 where: bonds (distance) C4'-P energy: -29.462 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -21.470 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: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -492.368764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.368764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.368764 (E_RNA) where: Base-Base interactions energy: -343.765 where: short stacking energy: -133.816 Base-Backbone interact. energy: -0.034 local terms energy: -148.569907 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -506.222477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.222477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.222477 (E_RNA) where: Base-Base interactions energy: -366.486 where: short stacking energy: -140.285 Base-Backbone interact. energy: -0.426 local terms energy: -139.310072 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -414.252444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.252444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.252444 (E_RNA) where: Base-Base interactions energy: -287.867 where: short stacking energy: -117.267 Base-Backbone interact. energy: -1.237 local terms energy: -125.149159 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -408.491196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.491196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.491196 (E_RNA) where: Base-Base interactions energy: -288.411 where: short stacking energy: -106.555 Base-Backbone interact. energy: 0.636 local terms energy: -120.715769 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -287.440782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.440782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.440782 (E_RNA) where: Base-Base interactions energy: -179.154 where: short stacking energy: -75.711 Base-Backbone interact. energy: -0.798 local terms energy: -107.488962 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -17.528 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) replica 1 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 21876058 moves confirmed later: 24226541 all moves confirmed: 46102599 percent of confirmed moves: 5.762825 current total energy: -562.747759 recalc. total energy: -562.747759 replica 6 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 19158636 moves confirmed later: 20817936 all moves confirmed: 39976572 percent of confirmed moves: 4.997071 current total energy: -531.696285 recalc. total energy: -531.696285 replica 10 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 24721677 moves confirmed later: 27828274 all moves confirmed: 52549951 percent of confirmed moves: 6.568744 current total energy: -537.501999 recalc. total energy: -537.501999 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 29953504 moves confirmed later: 34757653 all moves confirmed: 64711157 percent of confirmed moves: 8.088895 current total energy: -539.084083 recalc. total energy: -539.084083 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 32557796 moves confirmed later: 38023023 all moves confirmed: 70580819 percent of confirmed moves: 8.822602 current total energy: -500.630310 recalc. total energy: -500.630310 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 28401749 moves confirmed later: 32368019 all moves confirmed: 60769768 percent of confirmed moves: 7.596221 current total energy: -426.925334 recalc. total energy: -426.925334 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 20064141 moves confirmed later: 21995747 all moves confirmed: 42059888 percent of confirmed moves: 5.257486 current total energy: -463.407205 recalc. total energy: -463.407205 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 29503877 moves confirmed later: 33868740 all moves confirmed: 63372617 percent of confirmed moves: 7.921577 current total energy: -343.516522 recalc. total energy: -343.516522 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 35674110 moves confirmed later: 42080966 all moves confirmed: 77755076 percent of confirmed moves: 9.719385 current total energy: -314.412791 recalc. total energy: -314.412791 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 38615039 moves confirmed later: 45797532 all moves confirmed: 84412571 percent of confirmed moves: 10.551571 current total energy: -202.092943 recalc. total energy: -202.092943 out arg RESULTS//1/H204-bd56467e_01 Time of doing 8000000 iterations: 5662.575 seconds